Table of contents for issues of International Journal of Quantum Chemistry

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Volume 37, Number 1, January, 1990
Volume 37, Number 2, February, 1990
Volume 37, Number 3, March, 1990
Volume 37, Number 4, April, 1990
Volume 37, Number 5, May, 1990
Volume 37, Number 6, June, 1990
Volume 38, Number 1, July, 1990
Volume 38, Number 2, August, 1990
Volume 38, Number 3, September, 1990
Volume 38, Number 4, October, 1990
Volume 38, Number 5, November, 1990
Volume 38, Number 6, December, 1990
Volume 38, Number S17, March 17--24, 1990
Volume 38, Number S24, March 17--24, 1990
Volume 39, Number 1, January, 1991
Volume 39, Number 2, February, 1991
Volume 39, Number 3, March, 1991
Volume 39, Number 4, April, 1991
Volume 39, Number 5, May, 1991
Volume 39, Number 6, June, 1991
Volume 40, Number 1, July, 1991
Volume 40, Number 2, August, 1991
Volume 40, Number 3, September, 1991
Volume 40, Number 4, October, 1991
Volume 40, Number 5, November, 1991
Volume 40, Number 6, December, 1991
Volume 40, Number S18, 1991
Volume 40, Number S25, 1991
Volume 41, Number 1, January 5, 1992
Volume 41, Number 2, January 20, 1992
Volume 41, Number 3, February 5, 1992
Volume 41, Number 4, February 20, 1992
Volume 41, Number 5, March 5, 1992
Volume 41, Number 6, March 20, 1992
Volume 42, Number 1, April 5, 1992
Volume 42, Number 2, April 20, 1992
Volume 42, Number 3, May 5, 1992
Volume 42, Number 4, May 20, 1992
Volume 42, Number 5, June 5, 1992
Volume 42, Number 6, June 20, 1992
Volume 43, Number 1, July 5, 1992
Volume 43, Number 2, July 15, 1992
Volume 43, Number 3, July 20, 1992
Volume 43, Number 4, July 30, 1992
Volume 43, Number 5, August 5, 1992
Volume 43, Number 6, August 10, 1992
Volume 44, Number 1, August 20, 1992
Volume 44, Number 2, September 5, 1992
Volume 44, Number 3, September 30, 1992
Volume 44, Number 4, October 15, 1992
Volume 44, Number 5, November 5, 1992
Volume 44, Number 6, December 5, 1992
Volume 44, Number S19, March 14--21, 1992
Volume 44, Number S26, March 14--21, 1992
Volume 45, Number 1, 1993
Volume 45, Number 2, 1993
Volume 45, Number 3, 1993
Volume 45, Number 4, 1993
Volume 45, Number 5, 1993
Volume 45, Number 6, 1993
Volume 46, Number 1, 1993
Volume 46, Number 2, 1993
Volume 46, Number 3, 1993
Volume 46, Number 4, 1993
Volume 46, Number 5, 1993
Volume 46, Number 6, 1993
Volume 47, Number 1, July 5, 1993
Volume 47, Number 2, July 15, 1993
Volume 47, Number 3, August 5, 1993
Volume 47, Number 4, August 15, 1993
Volume 47, Number 5, September 5, 1993
Volume 47, Number 6, September 15, 1993
Volume 48, Number 1, October 5, 1993
Volume 48, Number 2, October 15, 1993
Volume 48, Number 3, November 5, 1993
Volume 48, Number 4, November 10, 1993
Volume 48, Number 5, December 5, 1993
Volume 48, Number 6, December 15, 1993
Volume 48, Number S20, 1993
Volume 48, Number S27, 1993
Volume 49, Number 1, January 5, 1994
Volume 49, Number 2, January 15, 1994
Volume 49, Number 3, January 20, 1994
Volume 49, Number 4, February 5, 1994
Volume 49, Number 5, February 15, 1994
Volume 49, Number 6, March 5, 1994
Volume 50, Number 1, March 15, 1994
Volume 50, Number 2, April 5, 1994
Volume 50, Number 3, April 15, 1994
Volume 50, Number 4, May 5, 1994
Volume 50, Number 5, May 15, 1994
Volume 50, Number 6, June 5, 1994
Volume 51, Number 1, June 15, 1994
Volume 51, Number 2, July 5, 1994
Volume 51, Number 3, July 15, 1994
Volume 51, Number 4, August 5, 1994
Volume 51, Number 5, August 15, 1994
Volume 51, Number 6, September 5, 1994
Volume 52, Number 1, September 15, 1994
Volume 52, Number 2, October 5, 1994
Volume 52, Number 3, October 15, 1994
Volume 52, Number 4, November 5, 1994
Volume 52, Number 5, November 15, 1994
Volume 52, Number 6, December, 1994
Volume 52, Number S21, February 12--19, 1994
Volume 52, Number S28, February 12--19, 1994
Volume 53, Number 1, January 5, 1995
Volume 53, Number 2, January 15, 1995
Volume 53, Number 3, February 5, 1995
Volume 53, Number 4, February 15, 1995
Volume 53, Number 5, March 5, 1995
Volume 53, Number 6, March 15, 1995
Volume 54, Number 1, April 5, 1995
Volume 54, Number 2, April 15, 1995
Volume 54, Number 3, May 5, 1995
Volume 54, Number 4, May 15, 1995
Volume 54, Number 5, June 5, 1995
Volume 54, Number 6, June 15, 1995
Volume 55, Number 1, July 5, 1995
Volume 55, Number 2, July 15, 1995
Volume 55, Number 3, August 5, 1995
Volume 55, Number 4, August 15, 1995
Volume 55, Number 5, September 5, 1995
Volume 55, Number 6, September 15, 1995
Volume 56, Number S22, February 25, 1995
Volume 56, Number S29, February 25, 1995
Volume 56, Number 1, October 5, 1995
Volume 56, Number 2, October 15, 1995
Volume 56, Number 3, November 5, 1995
Volume 56, Number 4, November 15, 1995
Volume 56, Number 5, December 5, 1995
Volume 56, Number 6, December 15, 1995
Volume 57, Number 1, January 5, 1996
Volume 57, Number 2, January 15, 1996
Volume 57, Number 3, February 5, 1996
Volume 57, Number 4, February 15, 1996
Volume 57, Number 5, March 5, 1996
Volume 57, Number 6, March 15, 1996
Volume 58, Number 1, 1996
Volume 58, Number 2, 1996
Volume 58, Number 3, 1996
Volume 58, Number 4, 1996
Volume 58, Number 5, 1996
Volume 58, Number 6, 1996
Volume 59, Number 1, 1996
Volume 59, Number 2, 1996
Volume 59, Number 3, 1996
Volume 59, Number 4, 1996
Volume 59, Number 5, 1996
Volume 59, Number 6, 1996
Volume 60, Number 1, October 5, 1996
Volume 60, Number 2, October 15, 1996
Volume 60, Number 3, November 5, 1996
Volume 60, Number 4, November 15, 1996
Volume 60, Number 5, December 5, 1996
Volume 60, Number 6, 1996
Volume 60, Number 7, 1996
Volume 60, Number 8, 1996
Volume 61, Number 1, January 5, 1997
Volume 61, Number 2, 1997
Volume 61, Number 3, January 20, 1997
Volume 61, Number 4, 1997
Volume 61, Number 5, 1997
Volume 61, Number 6, February 20, 1997
Volume 62, Number 1, 1997
Volume 62, Number 2, March 15, 1997
Volume 62, Number 3, 1997
Volume 62, Number 4, 1997
Volume 62, Number 5, 1997
Volume 62, Number 6, 1997
Volume 63, Number 1, 1997
Volume 63, Number 2, May 20, 1997
Volume 63, Number 3, June 5, 1997
Volume 63, Number 4, 1997
Volume 63, Number 5, 1997
Volume 63, Number 6, July 5, 1997
Volume 64, Number 1, 1997
Volume 64, Number 2, August 5, 1997
Volume 64, Number 3, 1997
Volume 64, Number 4, September 5, 1997
Volume 64, Number 5, September 15, 1997
Volume 64, Number 6, September 20, 1997
Volume 65, Number 1, 1997
Volume 65, Number 2, 1997
Volume 65, Number 3, 1997
Volume 65, Number 4, 1997
Volume 65, Number 5, December 5, 1997
Volume 65, Number 6, 1997
Volume 66, Number 1, 1998
Volume 66, Number 2, 1998
Volume 66, Number 3, January, 1998
Volume 66, Number 4, 1998
Volume 66, Number 5, 1998
Volume 66, Number 6, 1998
Volume 67, Number 1, 1998
Volume 67, Number 2, 1998
Volume 67, Number 3, 1998
Volume 67, Number 4, 1998
Volume 67, Number 5, 1998
Volume 67, Number 6, 1998
Volume 68, Number 1, 1998
Volume 68, Number 2, 1998
Volume 68, Number 3, June 5, 1998
Volume 68, Number 4, 1998
Volume 68, Number 5, 1998
Volume 68, Number 6, 1998
Volume 69, Number 1, 1998
Volume 69, Number 2, 1998
Volume 69, Number 3, 1998
Volume 69, Number 4, 1998
Volume 69, Number 5, 1998
Volume 69, Number 6, 1998
Volume 70, Number 1, 1998
Volume 70, Number 2, 1998
Volume 70, Number 3, 1998
Volume 70, Number 4--5, 1998
Volume 70, Number 6, 1998
Volume 71, Number 1, 1999
Volume 71, Number 2, 1999
Volume 71, Number 3, 1999
Volume 71, Number 4, 1999
Volume 71, Number 5, 1999
Volume 71, Number 6, 1999
Volume 72, Number 1, 1999
Volume 72, Number 2, 1999
Volume 72, Number 3, 1999
Volume 72, Number 4, 1999
Volume 72, Number 5, 1999
Volume 72, Number 6, 1999
Volume 73, Number 1, 1999
Volume 73, Number 2, 1999
Volume 73, Number 3, 1999
Volume 73, Number 4, 1999
Volume 73, Number 5, 1999
Volume 73, Number 6, 1999
Volume 74, Number 1, 1999
Volume 74, Number 2, 1999
Volume 74, Number 3, 1999
Volume 74, Number 4, 1999
Volume 74, Number 5, 1999
Volume 74, Number 6, 1999
Volume 75, Number 1, 1999
Volume 75, Number 2, 1999
Volume 75, Number 3, November 5, 1999
Volume 75, Number 4--5, November 15, 1999
Volume 75, Number 6, December 20, 1999
Volume 87, Number 5, 2002
Volume 109, Number 2, 2009
Volume 112, Number 14, July 15, 2012


International Journal of Quantum Chemistry
Volume 37, Number 1, January, 1990

              Mati Karelson and   
                Toomas Tamm and   
          Alan R. Katritzky and   
           Miroslaw Szafran and   
              Michael C. Zerner   Reaction field effects on the electronic
                                  structure of carbon radical and ionic
                                  centers  . . . . . . . . . . . . . . . . 1--13
                  Zhida Lan and   
                 John M. Cullen   The multireference constant denominator
                                  perturbation theory for one-particle
                                  systems and its application to the
                                  anharmonic oscillator  . . . . . . . . . 15--34
               G. T. Klimko and   
           M. M. Mestechkin and   
            B. N. Plakhutin and   
           G. M. Zhidomirov and   
                R. A. Evarestov   The origin of energy functional in
                                  Roothaan open shell SCF theory . . . . . 35--50
               E. N. Maslen and   
                   M. G. Trefry   Two-center molecular repulsion integrals
                                  over Slater functions  . . . . . . . . . 51--68
   J. Fernández Rico and   
            R. López and   
              G. Ramírez   Calculation of integrals with Slater
                                  basis from the one-range expansion of
                                  the $0s$ function  . . . . . . . . . . . 69--83
              Bettina Heimsoeth   Scalar nonlinearities in physics and
                                  chemistry  . . . . . . . . . . . . . . . 85--94
                  J. N. Murrell   The many-body expansion of the potential
                                  energy function for elemental clusters   95--102
           Ralph G. Pearson and   
               William E. Palke   The local orbital energy and density
                                  functional theory  . . . . . . . . . . . 103--110
                      Anonymous   Announcement . . . . . . . . . . . . . . 111--111
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 37, Number 2, February, 1990

                   Mingzuo Shen   A representation of the McClelland
                                  method of graph splitting. Stack graphs  113--120
                   Mingzuo Shen   Pairing theorem of graph eigenvalues:
                                  Its new proof and a generalization . . . 121--123
                   Mingzuo Shen   Generalized graphs and the Sinano\uglu
                                  graphical rules  . . . . . . . . . . . . 125--133
                 D. Bonchev and   
                V. Kamenska and   
                    O. Mekenyan   Comparability graphs and molecular
                                  properties III. C$_9$ and C$_{10}$
                                  alkanes  . . . . . . . . . . . . . . . . 135--153
C. A. Chatzidimitriou-Dreismann and   
             E. J. Brändas   Coherence in disordered condensed
                                  matter. III: H$^+$ and OH$^-$ ionic
                                  conductance and proton transfer
                                  reactions in aqueous solutions . . . . . 155--165
              Kizashi Yamaguchi   N-band Hubbard models for copper oxides
                                  and isoelectronic systems. New models
                                  for organic and organometallic magnetic
                                  conductors and superconductors . . . . . 167--196
           Anne-Marie Sapse and   
               Rosalind Strauss   Ab initio studies of arginine and
                                  deaminoarginine  . . . . . . . . . . . . 197--203
               Hans Ågren   Book Review: \booktitleAb initio
                                  calculations of the structure and
                                  properties of molecules. By C. E.
                                  Dykstra, Elsevier Science Publishers,
                                  B.V., 1988 . . . . . . . . . . . . . . . 205--205
                      Anonymous   Announcement . . . . . . . . . . . . . . 207--207
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 37, Number 3, March, 1990

                   Roman Bo\vca   Inclusion of relativistic effects into
                                  ZDO methods. IV. Relativistic CNDO /1    209--220
          Inmaculada Martin and   
          Carmen Barrientos and   
              Inmaculada Gutiez   Theoretical study of transitions
                                  involving three Rydberg series in
                                  two-valence electron systems: MgI and
                                  its electronic sequence  . . . . . . . . 221--240
                M. Vra\vcko and   
                       C.-M and   
                   Liegener and   
                       J. Ladik   Quasiparticle band structure and exciton
                                  spectrum of hexagonal boron nitride
                                  using second-order Mòller--Plesset
                                  many-body perturbation theory  . . . . . 241--248
                     Li Yin and   
              Osvaldo Goscinski   Differentiability of degenerate
                                  electronic wave functions with respect
                                  to parametric variables  . . . . . . . . 249--256
             H. Kleindienst and   
                      R. Emrich   The atomic three-body problem. An
                                  accurate lower bond calculation using
                                  wave functions with logarithmic terms    257--269
             Jane S. Murray and   
             Patricia Evans and   
                 Peter Politzer   A comparative analysis of the
                                  electrostatic potentials of some
                                  structural analogues of
                                  2,3,7,8-tetrachlorodibenzo-p-dioxin and
                                  of related aromatic systems  . . . . . . 271--289
                  J. Cioslowski   Partitioning of electronic properties in
                                  two-center, one-electron Coulombic
                                  systems  . . . . . . . . . . . . . . . . 291--307
         Christopher J. Stanton   Book Review: \booktitleQuantum processes
                                  in semiconductors, 2nd ed. by B. K.
                                  Ridley . . . . . . . . . . . . . . . . . 309--310
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 37, Number 4, April, 1990

                      Anonymous   Rudolph Pariser  . . . . . . . . . . . . 311--311
                      Anonymous   Robert G. Parr . . . . . . . . . . . . . 313--313
                      Anonymous   John A. Pople  . . . . . . . . . . . . . 315--315
           Per-Olav Löwdin   Introduction . . . . . . . . . . . . . . 317--317
                Rudolph Pariser   On the origins of the PPP method . . . . 319--325
                 Robert G. Parr   On the genesis of a theory . . . . . . . 327--347
                  John A. Pople   The origin of PPP theory . . . . . . . . 349--371
   Jaroslav Koutecký and   
                Carsten Scheuch   Partitioning of the Hamiltonian operator
                                  in the Lie algebra formalism.
                                  Applications to the generalized
                                  Brillouin theorem and the open-shell
                                  Hartree--Fock approximation  . . . . . . 373--387
                   F. A. Matsen   The Hubbard connection . . . . . . . . . 389--402
                       Karl Jug   Theoretical basis and design of the PPP
                                  model Hamiltonian  . . . . . . . . . . . 403--414
                    P. Khan and   
                  K. K. Das and   
            S. P. Bhattacharyya   On the connection between semiempirical
                                  molecular orbital theories and effective
                                  Hamiltonians: A constrained variational
                                  point of view  . . . . . . . . . . . . . 415--422
                D. J. Klein and   
             T. P. \vZivkovi\'c   Graphical and color-pairing symmetries   423--436
             Milan Randi\'c and   
         Dejan Plav\vsi\'ca and   
             Nenad Trinajsti\'c   On the difference in bond orders between
                                  HMO and PPP methods  . . . . . . . . . . 437--448
             K. Balasubramanian   Two colorful applications of the PPP
                                  method . . . . . . . . . . . . . . . . . 449--463
            Luis A. Montero and   
                Liz Alfonso and   
            J. Raul Alvarez and   
                  Eduardo Perez   From PPP--MO theory to all-valence
                                  electron calculations of ionic and
                                  excited states in organic molecules  . . 465--483
                   Y. J. I'Haya   Studies on large electronic systems with
                                  PPP : Testimony of PPP's activity  . . . 485--495
                Giuseppe Del Re   The PPP--CI scheme as a fundamental
                                  physical model . . . . . . . . . . . . . 497--508
               Ruben Pauncz and   
Ji\vrÍ \vCí\vz and   
                             ek   Comparison of GVB and AMO approaches to
                                  the study of the PPP model of butadiene  509--516
      Inga Fischer-Hjalmars and   
         Anita Henriksson-Enflo   Peel, a modified PPP method, applied on
                                  the spectra of some nucleic acid bases   517--528
                   J. Pipek and   
                   I. Varga and   
                        T. Nagy   Localization in aromatic and conjugated
                                  hydrocarbons. Shape studies on canonical
                                  PPP one-electron eigenfunctions  . . . . 529--537
               R. G. Selsby and   
            Philip Pennance and   
                 K. I. Barnhard   Application of the PPP method to the
                                  calculation of ionization potentials and
                                  electron affinities of conjugated
                                  organic molecules  . . . . . . . . . . . 539--546
            A. Henriksson-Enflo   PPP (Peel) calculations on iron
                                  porphyrins and iron phthalocyanine.
                                  Charge distribution and charge transfer  547--558
                   Masaki Sasai   Nonlinear phase excitations in the PPP
                                  model of polyacetylene . . . . . . . . . 559--588
        Michael J. S. Dewar and   
           Roy D. Dennington II   Modification of DEWAR-PI to include ring
                                  strain . . . . . . . . . . . . . . . . . 589--597
                Jikang Feng and   
                     Jun Li and   
              Zhizhong Wang and   
              Michael C. Zerner   Quantum-chemical investigation of
                                  Buckminsterfullerene and related carbon
                                  clusters (I): The electronic structure
                                  and UV spectra of Buckminsterfullerene,
                                  and other C$_{60}$ cages . . . . . . . . 599--607
                      Anonymous   Announcement . . . . . . . . . . . . . . 609--609
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 37, Number 5, May, 1990

             Jane S. Murray and   
           Nagamani Sukumar and   
          Shoba Ranganathan and   
                 Peter Politzer   A computational analysis of the
                                  electrostatic potentials and relative
                                  bond strengths of hydrazine and some of
                                  its 1,1-dimethyl derivatives . . . . . . 611--629
                 Wen Zhenyi and   
                 Wang Yubin and   
                  Zhang Zhiyong   Alternative implementation of the
                                  unitary group approach to the atomic
                                  shell theory . . . . . . . . . . . . . . 631--653
            Yves Boudeville and   
         Jeanne Rousseau-Violet   A tensor representation of the real
                                  spherical functions for the continuous
                                  group O in Cartesian coordinates:
                                  Example of Eulerian rotations  . . . . . 655--662
                  A. C. Diz and   
         M. C. Ruiz De Azua and   
              C. G. Giribet and   
                R. H. Contreras   The use of localized molecular orbitals
                                  and the polarization propagator to
                                  identify transmission mechanisms in
                                  nuclear spin-spin couplings  . . . . . . 663--677
                   Cao Yang and   
             Wang You-Liang and   
                        Chen Bo   Calculation of band structure of doped
                                  polyacetylene  . . . . . . . . . . . . . 679--683
            Prabha Siddarth and   
               M. S. Gopinathan   Dependence of valency on geometry for
                                  configuration interaction wave functions 685--699
             Leonardo Pardo and   
      Aleksander P. Mazurek and   
                    Roman Osman   Computational models for proton transfer
                                  in biological systems  . . . . . . . . . 701--711
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 37, Number 6, June, 1990

          Santiago Olivella and   
                  Jose Salvador   The half-projected Hartree--Fock model
                                  for computing thermally ``forbidden''
                                  pericyclic reactions and biradical
                                  processes. I. Formulation and results
                                  for some singlet biradical species . . . 713--728
            F. A. Gianturco and   
                   A. Palma and   
                   F. Schneider   Potential surfaces and nonadiabatic
                                  couplings in ionic systems: A study of
                                  the (O$_2$H)$^+$ interactions  . . . . . 729--746
  Francisco M. Fernández   Upper and lower bounds to the Schrödinger
                                  equation eigenvalues . . . . . . . . . . 747--752
               G. T. Klimko and   
               M. M. Mestechkin   Roothaan's open shell theory from the
                                  viewpoint of an orthogonal group . . . . 753--771
                 Colin M. Smith   How to find a saddle point . . . . . . . 773--783
                   G. Bravo and   
          A. Flores-Riveros and   
                      O. Novaro   A CI pseudopotential-based description
                                  of the low-lying states of A$_g$ O$_2$   785--796
              P. J. Drallos and   
                  J. M. Wadehra   Analytical expressions and recursion
                                  relations of two-center harmonic
                                  oscillator matrix elements of arbitrary
                                  functions  . . . . . . . . . . . . . . . 797--809
             Ernest R. Davidson   The correlation potential for
                                  two-electron atomic ions . . . . . . . . 811--819
             Jeans-Louis Calais   Book Review: \booktitleComputational
                                  quantum chemistry. A. Hinchliffe, John
                                  Wiley & Sons, Chichester, 1988  . . . . . 821--821
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii


International Journal of Quantum Chemistry
Volume 38, Number 1, July, 1990

               Klaus Gustav and   
                 Michael Storch   Non-radiative deactivation of molecules.
                                  II. Theoretical study of the internal
                                  conversion rates in azulene  . . . . . . 1--10
                 Anil Kumar and   
                   P. C. Mishra   Electrostatic potential mapping of
                                  polycyclic aromatic hydrocarbon diol
                                  epoxides using a dipole  . . . . . . . . 11--23
               Klaus Gustav and   
                 Michael Storch   Vibronic spectral behavior of molecules.
                                  XIII. Theoretical contribution to the
                                  vibronic coupling and the dushinsky
                                  effect on the S$_1$ $\leftarrow$ S$_0$
                                  absorption and the S$_1$ $\rightarrow$
                                  S$_0$, S$_2$ $\rightarrow$ S$_1$, and
                                  S$_2$ $\rightarrow$ S$_0$ fluorescences
                                  of azulene . . . . . . . . . . . . . . . 25--39
                Peizhu Ding and   
                    Yi Wang and   
                     Yingkui Mu   The symmetrized basis function method
                                  for SU (2) and its application to the
                                  total spin states of many-electron
                                  systems  . . . . . . . . . . . . . . . . 41--53
              E. J. Weniger and   
                 C.-M. Liegener   Extrapolation of finite cluster and
                                  crystal-orbital calculations on
                                  trans-polyacetylene  . . . . . . . . . . 55--74
                Guan-Zhi Ju and   
                   De-Zhan Chen   The TST -- CEQ calculations on the
                                  heavy-light-heavy Cl + HCl reaction  . . 75--83
               G. A. Walker and   
               S. C. Bhatia and   
                J. H. Hall, Jr.   Theoretical investigation of the
                                  hydration properties for the trans and
                                  gauche rotamers of succinonitrile  . . . 85--92
              Jean-Louis Calais   Book Review: \booktitleModelling of
                                  structure and properties of molecules.
                                  Proceedings of the First Yugoslav
                                  Symposium on Molecular Sciences held at
                                  Zagreb May 28--30, 1986. Z. B. Maksi\'c
                                  (Editor), Ellis Honvood Ltd.,
                                  Chichester, 1987 . . . . . . . . . . . . 93--93
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmi

International Journal of Quantum Chemistry
Volume 38, Number 2, August, 1990

                      Anonymous   Title page . . . . . . . . . . . . . . . 95--95
                      Anonymous   Rudolph Zahradník . . . . . . . . . . . . 97--97
                      Anonymous   Publications of Rudolf Zahradník  . . . . 99--114
                      Anonymous   Biographical information . . . . . . . . 115--117
                 Ondrej Kyse\'l   Introductory remarks . . . . . . . . . . 119--120
           G. B. Fitzgerald and   
             Rodney J. Bartlett   Optimum structures and vibrational
                                  frequencies of (SIC)$_2$ clusters  . . . 121--128
                       Karl Jug   Solvent effects on mechanism of
                                  tetramethylene polymerization  . . . . . 129--138
                  Ede Kapuy and   
              Ferenc Bartha and   
        Ferenc Bogár and   
Zoltán Csépes and   
              Cornelia Kozmutza   Applications of the MBPT in the
                                  localized representation . . . . . . . . 139--147
         J. Koutecký and   
                I. Boustani and   
V. Bona\vci\'ca-Koutecký   Triplet-singlet splitting of the alkali
                                  metal clusters: Example of the Li$_6$
                                  clusters . . . . . . . . . . . . . . . . 149--161
Gábor Náray-Szabó and   
János G. Ángyán and   
Péter R. Surján and   
      Zsolt Szalóczy and   
   Klára Ösapay and   
 István Kövesdi and   
István Kolossváry   Computational chemistry on a PC  . . . . 163--171
     R. De Bicca Alencastro and   
               S. Badilescu and   
              L. S. Lussier and   
                C. Sandorfy and   
                H. Le Thanh and   
                     D. Vocelle   Spectroscopic studies on the protonation
                                  of Schiff bases  . . . . . . . . . . . . 173--179
         P. Th. Van Duijnen and   
              J. A. C. Rullmann   Intermolecular interactions with the
                                  direct reaction field method . . . . . . 181--189
            L. Zülicke and   
                      A. Merkel   Theoretical approach to reactions of
                                  polyatomic molecules . . . . . . . . . . 191--208
        P. Ba\vnacký and   
                       A. Zajac   Nonlinear coupling in the quantum
                                  statistical theory of proton transfer
                                  dynamics . . . . . . . . . . . . . . . . 209--213
              Ferenc Bartha and   
        Ferenc Bogár and   
                      Ede Kapuy   Localization of virtual orbitals . . . . 215--219
                 A. Bolotin and   
            P. Pipiraité   MNDO calculation of reaction heats
                                  determining the mechanism of antioxidant
                                  action of the phenols in polyolefins . . 221--224
         L.-M. Balevi\vcius and   
                 A. Bolotin and   
                D. Shatkovskaya   Investigation of the influence of the
                                  substitutes on the intensity of the
                                  absorption band of some polymethine dyes 225--229
                     Peter Ertl   MNDO CI study of the photoisomerization
                                  about polar double bonds . . . . . . . . 231--238
              G. V. Gadiyak and   
            I. V. Korolenko and   
                 Yu. N. Morokov   Quantum chemical calculations of silicon
                                  clusters in silicon dioxide and point
                                  defects in $\beta$-cristobalite  . . . . 239--244
                   A. A. Korkin   Double bonds in the second and third
                                  periods. Ab initio study of the
                                  conjugation in H$_n$ X YH$_m$ ZH$_2$ (X,
                                  Y $=$ C, N, SI, and P; Z $=$ B and N; $n
                                  = 1, 2$; $m = 0, 1$) . . . . . . . . . . 245--252
             V. Kvasni\vcka and   
            J. Pospíchal   Graph theory of synthons . . . . . . . . 253--278
           M. M. Mestechkin and   
                   G. E. Whyman   Ground-state multiplicity by
                                  spin-extended Hartree--Fock method . . . 279--282
        I. Paidarová and   
           J. Vojtík and   
             L. \vCe\vspiva and   
                 J. \vSvrda and   
                    V. \vSpirko   Ab initio calculations of nuclear
                                  quadrupole coupling constants of
                                  low-lying rovibrational levels in the
                                  X\,$^1\Sigma^+$ and a\,$^1\Sigma^+$
                                  states of all isotopic species of LiH    283--295
      Tibor Pálszegi and   
                 Ondrej Kyse\vl   Transfer of electronic excitation energy
                                  in partially disordered polymer chain    297--309
              R. Suessmilch and   
                  J. Jaeger and   
                      J. Behlke   Nonstandard turn of MDGI protein binding
                                  site of fatty acids? . . . . . . . . . . 311--319
               Jozef Ti\vno and   
           Ján Urban and   
                   Viliam Klimo   QCT study of isotopic effects in H + HBr
                                  abstraction and exchange reactions . . . 321--327
     \vSt\vepán Pick and   
Mojmír Tomá\vsek and   
               Marco U. Luchini   The method of moments and chemical
                                  bonding: Interaction of two adatoms on
                                  simple cubic and B.C.C. transition metal
                                  (001) surfaces . . . . . . . . . . . . . 329--338
                   J. Urban and   
                  R. Jaquet and   
                   V. Staemmler   Theoretical study of the reaction Ne +
                                  H$^+_2$ $\rightarrow$ NEH$^+$ + H in the
                                  $^2$ A$^\prime$ ground state . . . . . . 339--350
                  Zs. Varga and   
    I. K. Gyémánt   1 S core-level shifts of Al and Ar atoms
                                  in aluminum clusters . . . . . . . . . . 351--356
           J. Vojtík and   
        I. Paidarová and   
                V. \vSpirko and   
                J. \'Savrda and   
             M. Petrá\vs   Theoretical description of nuclear
                                  quadrupole coupling in light diatomic
                                  molecules  . . . . . . . . . . . . . . . 357--372
        Joachim J. W\lodarz and   
              Janusz Nowakowski   Variational calculations of the Wigner
                                  distribution function for selected
                                  anharmonic oscillators . . . . . . . . . 373--381
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmi

International Journal of Quantum Chemistry
Volume 38, Number 3, September, 1990

                 A. B. Kovrikov   Optimization of molecular electronic
                                  structure calculations. 1. Local
                                  symmetry and local symmetricized
                                  orbitals . . . . . . . . . . . . . . . . 383--388
                 A. B. Kovrikov   Optimization of molecular electronic
                                  structure calculations. 2. Calculation
                                  of symmetry-reduced matrix elements  . . 389--394
                  C. Pisani and   
                  E. Apr\`a and   
                     M. Caus\`a   Density matrix of crystalline systems.
                                  I. Long-range behavior and related
                                  computational problems . . . . . . . . . 395--417
                  C. Pisani and   
                  E. Apr\`a and   
                 M. Caus\`a and   
                     R. Orlando   Density matrix of crystalline systems.
                                  II. The influence of structural and
                                  computational parameters . . . . . . . . 419--433
                    Hong-Yi Fan   Squeezing transformation caused by
                                  frequency jumps for solving the problem
                                  of two coupled oscillators . . . . . . . 435--445
                  Yannan Lu and   
                    Zuqia Huang   Molecular integrals in the generalized
                                  Hylleraas--CI method . . . . . . . . . . 447--460
                Jose Gayoso and   
                     Said Kimri   Sur une tentative d'unification des
                                  théaories quantiques de la
                                  canc\`erisation par les polyac\`enes: I.
                                  Th\`eorie des r\`egions M, L, et B . . . 461--486
                Jose Gayoso and   
                     Said Kimri   Sur une tentative d'unification des
                                  théaories quantiques de la cancérisation
                                  par les polyac\`enes. II: Le rôle de la
                                  r\`eagion K dans le processus
                                  d'activation metabolique conduisant au
                                  cancérog\`ene ultime. Théorie des régions
                                  M, L, et BK  . . . . . . . . . . . . . . 487--495
              Jean-Louis Calais   Book Review: \booktitleTheory of
                                  molecular fluids. Volume 1:
                                  Fundamentals. By C. G. Gray and K. E.
                                  Gubbins, The Clarendon Press, Oxford
                                  University Press, New York, 1984 . . . . 497--497
                 Andrey Volosov   Erratum  . . . . . . . . . . . . . . . . 499--499
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmi

International Journal of Quantum Chemistry
Volume 38, Number 4, October, 1990

                 D. E. Watt and   
                   L. A. Kadiri   Physical quantification of the
                                  biological effectiveness of ionizing
                                  radiations . . . . . . . . . . . . . . . 501--520
             J. L. Esquivel and   
             J. F. Mata-Segreda   Tunnel effect in proton transfer . . . . 521--531
                D. Majumdar and   
                   Sephali Guha   A study of hydration effects on the
                                  conformational aspects of GABA mediators 533--549
                   Mingzuo Shen   Splitting of $n$-fold rotationally
                                  symmetric graphs . . . . . . . . . . . . 551--557
          Tianxiong Lü and   
          Akitomo Tachibana and   
                   Tokio Yamabe   Application of molecular orbital graph
                                  theory to vibrational problems of finite
                                  chain systems  . . . . . . . . . . . . . 559--572
              A. K. Bakhshi and   
                    P. Otto and   
             C.-M. Liegener and   
                    E. Rehm and   
                       J. Ladik   Modeling of real 20-component protein
                                  chains: Determination of the electronic
                                  density of states of aperiodic
                                  seven-component polypeptide chains
                                  containing strongly different amino acid
                                  residues . . . . . . . . . . . . . . . . 573--583
              I. Ròeggen   Electron correlation described by
                                  extended geminal models: The EXGEM 7 and
                                  EXRHF 3 models . . . . . . . . . . . . . 585--596
                        Li Ming   A population analysis based on hybrid
                                  orbitals . . . . . . . . . . . . . . . . 597--605
              Jean-Louis Calais   Book Review: \booktitleLarge finite
                                  systems. Proceedings of the twentieth
                                  Jerusalem symposium on quantum chemistry
                                  and biochemistry. Edited by J. Jortner,
                                  A. Pullman, B. Pullman, and D. Reidel,
                                  Dordrecht, Holland, 1987 . . . . . . . . 607--607
                      Anonymous   Announcement: Call for contributions to
                                  paper symposium on algebraic methods in
                                  quantum chemistry and solid-state theory 608--608
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmi

International Journal of Quantum Chemistry
Volume 38, Number 5, November, 1990

                 Per N. Skancke   Preface  . . . . . . . . . . . . . . . . 611--611
                  Kenichi Fukui   EUCHEM conference tromsò, June 20, 1989   613--613
   M. C. Bacchus-Montabonel and   
                     K. Amezian   Theoretical study of single-electron
                                  capture in the N$^{5+}$ + He and
                                  O$^{6+}$ + He collisions by means of ab
                                  initio methods . . . . . . . . . . . . . 615--621
                Claude Daul and   
             Annick Goursot and   
     Pierre-Yves Morgantini and   
                  Jacques Weber   The modeling of nucleophilic and
                                  electrophilic additions and
                                  substitutions using extended Hückel-based
                                  reaction potentials  . . . . . . . . . . 623--640
        Svein Sæbò   Methods for electron correlation on
                                  large molecules  . . . . . . . . . . . . 641--652
           Rudolf Janoschek and   
                  Josef Kalcher   Transition structures and energy
                                  barriers of pericyclic reactions in the
                                  CASSCF approach  . . . . . . . . . . . . 653--664
                C. Kozmutza and   
                       E. Kapuy   Localized orbitals for the description
                                  of molecular interaction . . . . . . . . 665--673
               G. Pacchioni and   
                P. S. Bagus and   
             M. R. Philpott and   
                    C. J. Nelin   Covalent and ionic contributions to the
                                  bonding of atomic and molecular
                                  adsorbates on metal surfaces: A cluster
                                  model approach . . . . . . . . . . . . . 675--689
            S. A. Beznosjuk and   
              R. D. Dajanov and   
                A. T. Kuldjanov   Density functional calculation of
                                  transition metal cluster energy surfaces 691--698
                  Paul G. Mezey   Molecular point symmetry and the phase
                                  of the electronic wave function: Tools
                                  for the prediction of critical points of
                                  potential energy surfaces  . . . . . . . 699--711
          Gustavo A. Arteca and   
                  Paul G. Mezey   Analysis of molecular shape changes
                                  along reaction paths . . . . . . . . . . 713--726
                   O. Tapia and   
         R. Cárdenas and   
              Y. G. Smeyers and   
 A. Hernández-Laguna and   
        J. J. Rández and   
            F. J. Rández   Exploring the potential energy
                                  hypersurface of histamine monocation:
                                  Tautomerism in gas phase . . . . . . . . 727--740
           Per-Olov Löwdin   On the long way from the Coulombic
                                  Hamiltonian to the intermolecular energy
                                  surfaces: Concluding remarks at the
                                  tromsò conference, June 20--22, 1989  . . 741--758
                      Anonymous   Announcement . . . . . . . . . . . . . . 759--759
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmi

International Journal of Quantum Chemistry
Volume 38, Number 6, December, 1990

               S. Zarrabian and   
                      J. Paldus   Applicability of multi-reference
                                  many-body perturbation theory to the
                                  determination of potential energy
                                  surfaces: A model study  . . . . . . . . 761--778
            S. A. Beznosjuk and   
               B. F. Minaev and   
              R. D. Dajanov and   
             Z. M. Muldakhmetov   Approximating quasi-particle density
                                  functional calculations of small active
                                  clusters: Strong electron correlation
                                  effects  . . . . . . . . . . . . . . . . 779--797
               John P. LaFemina   The effect of interlayer interactions on
                                  chemisorption pattern stability:
                                  Hydrogen atoms on graphite . . . . . . . 799--817
         Robert C. Morrison and   
                Weitao Yang and   
             Robert G. Parr and   
                   Chengteh Lee   Approximate density matrices and Wigner
                                  distribution functions from density,
                                  kinetic energy density, and idempotency
                                  constraints  . . . . . . . . . . . . . . 819--830
        J. \vCí\vzek and   
                  J. Paldus and   
                     F. Vinette   Explicit algebraic form of coupled
                                  cluster equations for the PPP model of
                                  benzene with an approximate inclusion of
                                  triexcited clusters  . . . . . . . . . . 831--851
         Marcin Streszewski and   
            Roman F. Nalewajski   The virial theorem scaling model for
                                  estimating the charge sensitivities of
                                  hydrogens in molecules . . . . . . . . . 853--863
              Jean-Louis Calais   Book Review: \booktitleNumerical
                                  determination of the electronic
                                  structure of atoms, diatomic and
                                  polyatomic molecules. Edited by M.
                                  Defranceschi and J. Delhalle, Kluwer
                                  Academic Publishers, Dordrecht, Boston,
                                  London, 1989 . . . . . . . . . . . . . . 865--865
              Jean-Louis Calais   Book Review: \booktitleHyperspherical
                                  harmonics. Applications in Quantum
                                  Theory. By. J. Avery, Kluwer Academic
                                  Publishers, Dordrecht, Boston, London,
                                  1989 . . . . . . . . . . . . . . . . . . 867--867
              Jean-Louis Calais   Book Review: \booktitleDensity matrices
                                  and density functionals. Proceedings of
                                  the A. John Coleman Symposium. Edited by
                                  R. Erdahl and V. H. Smith, Jr., D.
                                  Reidel, Dordrecht, 1987  . . . . . . . . 869--869
               E. N. Maslen and   
                   M. G. Trefry   Erratum  . . . . . . . . . . . . . . . . 871--872
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmi

International Journal of Quantum Chemistry
Volume 38, Number S17, March 17--24, 1990

                Guy Georges and   
      Daniel P. Vercauteren and   
      Didier J. Vanderveken and   
                Rudi Horion and   
                 Guy Evrard and   
          Joseph G. Fripiat and   
           Jean-Marie Andre and   
                Francois Durant   Structural and electronic analysis of
                                  peripheral benzodiazepine ligands:
                                  Description of the pharmacophoric
                                  elements for their receptors . . . . . . 1--25
              James W. King and   
           Ronald J. Kassel and   
                Belinda B. King   The integrated molecular transform as a
                                  correlation parameter  . . . . . . . . . 27--34
           Ricardo L. Longo and   
     Luiz Carlos Gomide Freitas   Adenine--thymine proton relay: Electric
                                  field and environmental effects on point
                                  mutation DNA . . . . . . . . . . . . . . 35--44
                  Michael Ramek   Intramolecular hydrogen bonding in
                                  neutral glycine, $\beta$-alanine,
                                  $\gamma$-aminobutyric acid, and
                                  $\delta$-aminopentane acid . . . . . . . 45--53
          Scott H. Northrup and   
              Robert G. Herbert   Brownian simulation of protein
                                  association and reaction . . . . . . . . 55--71
             Shang Yuan Ren and   
                    John D. Dow   Change of the frontier electronic
                                  orbitals due to substitutional
                                  impurities in large chemical or
                                  biological molecules . . . . . . . . . . 73--80
                Bernard Pullman   30 years of Sanibel Symposia: Structure
                                  and activity of biomolecules . . . . . . 81--92
           Toshihiro Sakuma and   
           Toshikazu Takada and   
          Hiroshi Kashiwagi and   
                Haruki Nakamura   Ab initio MO calculations of the
                                  chlorophyll dimer in the photosynthetic
                                  reaction center  . . . . . . . . . . . . 93--101
               John Shelley and   
             Kyoko Watanabe and   
               Michael L. Klein   Simulation of a sodium dodecylsulfate
                                  micelle in aqueous solution  . . . . . . 103--117
         Patricia H. Reggio and   
            Vladimir Frecer and   
          Aleksander P. Mazurek   A molecular reactivity template for
                                  cannabinoid analgesic activity . . . . . 119--131
            Thomas G. White and   
                 George R. Pack   Molecular mechanics calculations of the
                                  noncovalent interaction of aflatoxin
                                  B$_1$ and its ultimate carcinogen with
                                  various DNA sequences  . . . . . . . . . 133--143
               Chi-Hao Luan and   
                Dan W. Urry and   
                    Dan W. Urry   Cyclododecapeptide analog of the
                                  polyhexapeptide of elastin: $2$-D NMR
                                  and molecular dynamics studies . . . . . 145--159
            Jack R. Collins and   
                  Gilda H. Loew   Effect of fluorination of camphor on its
                                  binding orientation in P450$_{\rm cam}$  161--171
            Debra L. Camper and   
              Gilda H. Loew and   
                Jack R. Collins   Steric and electronic criteria for
                                  teratogenicity of short chain aliphatic
                                  acids  . . . . . . . . . . . . . . . . . 173--187
                 S. Larsson and   
              B. Källbring   Charge separation in
                                  9,9$^\prime$-dianthryl and a special
                                  pair treated by a semi-empirical
                                  reaction field method  . . . . . . . . . 189--206
           Per-Olov Löwdin   Editorial  . . . . . . . . . . . . . . . v--vi
            N. Y. Öhrn and   
                J. R. Sabin and   
                   M. C. Zerner   Introduction . . . . . . . . . . . . . . xiii--xiv
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii
                      Anonymous   1990 Sanibel Symposia list of
                                  participants . . . . . . . . . . . . . . xv--xxxviii

International Journal of Quantum Chemistry
Volume 38, Number S24, March 17--24, 1990

          Gustavo A. Arteca and   
                  Paul G. Mezey   A quantitative approach to structural
                                  similarity from molecular topology of
                                  reaction paths . . . . . . . . . . . . . 1--13
                  J. Cioslowski   Isopycnic orbital transformations and
                                  localization of natural orbitals . . . . 015--028
                 Imre Papai and   
             Alain St-Amant and   
                 Jiro Ushio and   
                 Dennis Salahub   Calculation of equilibrium geometries
                                  and harmonic frequencies by the
                                  LCGTO--MCP--local spin density method    29--39
                Kazuo Agagi and   
             Tooru Kadokura and   
           Hideki Shirakawa and   
           Hiroyuki Teramae and   
                  Akira Imamura   Geometrical and electronic structures of
                                  polyacetylene chlorinated via prolonged
                                  chemical doping  . . . . . . . . . . . . 41--50
        W. Andrzej Sokalski and   
        Phillip B. Keegstra and   
            Szczepan Roszak and   
               Joyce J. Kaufman   Cumulative atomic multipole moments for
                                  molecular crystals from ab-initio
                                  crystal orbital wave functions and for
                                  molecules in excited states from
                                  ab-initio MRD--CI wave functions . . . . 51--63
        Jean-Marie André   Orbital symmetry and orbital
                                  interactions in polymeric band
                                  structures: Examples of polyethylene and
                                  polysilane . . . . . . . . . . . . . . . 65--81
                  P. Csavinszky   Addendum to: ``A variational
                                  density-functional calculation of the
                                  total atomic binding energy with
                                  recently proposed kinetic-energy and
                                  exchange-energy functionals''  . . . . . 83--87
        Renato R. Contreras and   
                 Arie J. Aizman   Theory of molecular orbital energy
                                  shifting induced by electrostatic
                                  external effects . . . . . . . . . . . . 89--96
José Luis Villaveces C. and   
               Edgar E. Daza C.   On the topological approach to the
                                  concept of chemical structure  . . . . . 97--106
              Brian J. Duke and   
                  Brian O'Leary   On the feasibility of using ab initio
                                  calculations, both crystal orbital and
                                  molecular orbital, to predict XPS
                                  chemical shifts in fluorinated
                                  polyethylenes  . . . . . . . . . . . . . 107--117
               John E. Harriman   $N$-representability of phase space
                                  functions for electrons  . . . . . . . . 119--128
                 Alfred Karpfen   Ab initio studies on hydrogen-bonded
                                  clusters: Structure and vibrational
                                  spectra of cyclic (HF)$_n$ complexes . . 129--140
                R. O. Jones and   
                        D. Hohl   Density functional calculations with
                                  simulated annealing --- isomers of S$_7$
                                  X [X O, S, Se], Se$_8$, O$_8$  . . . . . 141--151
             D. D. Shillady and   
                  S. Cutler and   
                L. F. Jones and   
                     L. B. Kier   A molecular orbital valence bond study
                                  of 3-methyl sydnone and 3-methyl
                                  pseudosydnone  . . . . . . . . . . . . . 153--166
         Ryszard Czerminski and   
                      Ron Elber   Self-avoiding walk between two fixed
                                  points as a tool to calculate reaction
                                  paths in large molecular systems . . . . 167--185
              Timothy M. Wilson   Electronic structure of the V$^{2+}$
                                  impurity states in ZnSe  . . . . . . . . 187--195
          Raymond F. Bishop and   
               Jouko S. Arponen   Correlations in extended systems: a
                                  microscopic multilocal method for
                                  describing both local and global
                                  properties . . . . . . . . . . . . . . . 197--211
               Maria Flocco and   
                Xue-Qin Gao and   
                      Lou Massa   A study of the Colle--Salvetti formula
                                  for the calculation of the correlation
                                  energy . . . . . . . . . . . . . . . . . 213--223
                 R. B. Ross and   
               W. C. Ermler and   
           V. Luañta and   
               R. M. Pitzer and   
                     C. W. Kern   Ab initio models for Be$_{81}$ and
                                  Be$_{87}$ metal clusters . . . . . . . . 225--240
               Hideo Sekino and   
             Rodney J. Bartlett   Relativistic coupled cluster
                                  calculations on neutral and highly
                                  ionized atoms  . . . . . . . . . . . . . 241--244
               Olle Teleman and   
               Anders Wallqvist   Ewald summation retards translational
                                  motion in molecular dynamics simulation
                                  of water . . . . . . . . . . . . . . . . 245--249
                 A. Graovac and   
                     D. Babi\'c   The evaluation of quantum chemical
                                  indices by the method of moments . . . . 251--262
                Jack Simons and   
                   Jeff Nichols   Strategies for walking on potential
                                  energy surfaces using local quadratic
                                  approximations . . . . . . . . . . . . . 263--276
                 A. M. Karo and   
               T. M. Deboni and   
                J. R. Hardy and   
                    G. A. Weiss   Shock dynamics in the sub-nanometer
                                  femtosecond domain . . . . . . . . . . . 277--289
                     Uzi Kaldor   Vibrational frequencies and geometry of
                                  N$_3$ and N$^-_3$ by the coupled-cluster
                                  method . . . . . . . . . . . . . . . . . 291--294
               Carl Ribbing and   
            Michael Odelius and   
            Aatto Laaksonen and   
           Jozef Kowalewski and   
                Björn Roos   Simple nonempirical calculations of the
                                  zero-field splitting in transition metal
                                  systems: I. The Ni(II)--Water complexes  295--309
                 E. E. Mola and   
                  J. L. Vicente   Image states in thin metal films: I.
                                  Beryllium films  . . . . . . . . . . . . 311--320
                Heron Brink and   
                  Peter Winkler   Siegert resonance calculations --- real
                                  and divergence-free  . . . . . . . . . . 321--326
            Ajit J. Thakkar and   
               Ward A. Pedersen   Local density functional approximations
                                  and conjectured bounds for momentum
                                  moments  . . . . . . . . . . . . . . . . 327--338
          Karlheinz Schwarz and   
                Peter Blaha and   
         Claudia Ambrosch-Draxl   Charge distribution and electric field
                                  gradients in YBa$_2$Cu$_3$O$_7$ by band
                                  structure calculations . . . . . . . . . 339--347
          E. Otto Steinborn and   
          Herbert H. H. Homeier   Möbius-type quadrature of electron
                                  repulsion integrals with $B$ functions   349--363
          Janet E. Del Bene and   
                 Isaiah Shavitt   Comparison of theoretical methods for
                                  the determination of the Li$^+$
                                  affinities of neutral and anionic first-
                                  and second-row bases . . . . . . . . . . 365--373
            M. Garcia-Sucre and   
                      V. Mujica   Regional virial relations for arbitrary
                                  subsystems of particles of a molecule
                                  with nuclear motion quantum mechanically
                                  described  . . . . . . . . . . . . . . . 375--382
              Yasuyuki Ishikawa   Atomic Dirac--Fock--Breit
                                  self-consistent field calculations . . . 383--391
                L. S. Cederbaum   On Green's functions and their
                                  applications . . . . . . . . . . . . . . 393--404
           Herbert W. Jones and   
                  Babak Etemadi   Multicenter molecular integrals using
                                  harmonic expansions of Slater-type
                                  orbitals and numerical integrations  . . 405--410
           F. De Brito Mota and   
           A. Ferreira Da Silva   A theoretical study to a polarization
                                  catastrophe in doped semiconductors  . . 411--418
          K. Murali Krishna and   
                  V. A. Pai and   
              V. R. Marathe and   
                  M. Sharon and   
                   M. K. Mishra   A theoretical approach to the design of
                                  reduced band gap noncorrosive electrodes
                                  for photoelectrochemical solar cells . . 419--427
             S. C. Farantos and   
       J. M. Gomez Llorente and   
                    O. Hahn and   
                   H. S. Taylor   Classical dynamical analysis of the
                                  vibrational spectra for small polyatomic
                                  molecules  . . . . . . . . . . . . . . . 429--446
          L. M. R. Scolfaro and   
  C. A. C. Mendonçla and   
              E. A. Menezes and   
           J. M. V. Martins and   
                    J. R. Leite   Interband transitions of Si
                                  $\delta$-doped layers in $p$-type GaAs   447--453
          Janet E. Del Bene and   
          Eric A. Stahlberg and   
                 Isaiah Shavitt   A theoretical study of the complexes of
                                  N$_2$O with H$^+$, Li$^+$, and HF using
                                  various correlation methods  . . . . . . 455--466
          J. J. Soares Neto and   
Sòren B. Padkjær and   
                 Jan Linderberg   Two different finite element schemes
                                  applied to quantum mechanical
                                  calculations . . . . . . . . . . . . . . 467--474
                      G. Scoles   On the prediction of intermolecular
                                  forces between unlike atoms and
                                  molecules  . . . . . . . . . . . . . . . 475--479
                L. Sandoval and   
                       A. Palma   One-center matrix elements for the Morse
                                  oscillator . . . . . . . . . . . . . . . 481--485
       William A. Parkinson and   
   Peter W. Sengelòv and   
                Jens Oddershede   Two-photon transition moments as
                                  determined from the quadratic response
                                  function . . . . . . . . . . . . . . . . 487--499
           William J. Meath and   
                    Ashok Kumar   Reliable isotropic and anisotropic
                                  dipolar dispersion energies, evaluated
                                  using constrained dipole oscillator
                                  strength techniques, with application to
                                  interactions involving H$_2$, N$_2$, and
                                  the rare gases . . . . . . . . . . . . . 501--520
              H. H. Michels and   
                  J. M. Wadehra   Structure and stability of Li$_x$H$_y$
                                  molecules and anions . . . . . . . . . . 521--529
               William H. Adams   Perturbation theory of intermolecular
                                  interactions: What is the problem, are
                                  there solutions? . . . . . . . . . . . . 531--547
              Phuoc X. Tran and   
          Donald W. Brenner and   
                    C. T. White   Dynamics of solitary waves induced by
                                  shock impulses in a linear atomic chain  549--555
                  P. Csavinszky   Investigation of the spatial
                                  generalization of Kato's theorem by a
                                  variational density-functional approach  557--561
               M. J. Caldas and   
                  A. Fazzio and   
               J. Dabrowski and   
                   M. Scheffler   Anion--antisite defects in GaAs: As and
                                  Sb . . . . . . . . . . . . . . . . . . . 563--567
               Viraht Sahni and   
               Manoj K. Harbola   Quantum-mechanical interpretation of the
                                  local many-body potential of
                                  density-functional theory  . . . . . . . 569--584
              Jyh-Shing Lin and   
                    J. V. Ortiz   Electron propagator test of atomic
                                  natural orbital basis sets . . . . . . . 585--591
              J. G. Fripiat and   
                J. Delhalle and   
         J.-M. André and   
                   J. L. Calais   Dependence of RHF properties of hydrogen
                                  and helium chains on the exchange
                                  lattice summations . . . . . . . . . . . 593--606
                  A. Barry Kunz   Cluster modeling of solid state defects
                                  and adsorbates: Beyond the Hartree--Fock
                                  level  . . . . . . . . . . . . . . . . . 607--619
                    N. H. March   Molecular binding in free space and in
                                  cold dense plasmas . . . . . . . . . . . 621--632
                 J. J. Hopfield   Dynamics and neural network computation  633--644
             Jane S. Murray and   
         Jorge M. Seminario and   
             Peter Politzer and   
                    Per Sjoberg   Average local ionization energies
                                  computed on the surfaces of some
                                  strained molecules . . . . . . . . . . . 645--653
A. José Réacamier   An algebraic method for the study of
                                  collisions with an anharmonic oscillator 655--664
          Thomas R. Cundari and   
               Russell S. Drago   Alkane hydroxylations  . . . . . . . . . 665--678
              Peter J. Reynolds   Overcoming the large-$Z$ problem in
                                  quantum Monte Carlo  . . . . . . . . . . 679--680
                R. W. Godby and   
                R. J. Needs and   
                       B. Farid   Exchange and correlation in
                                  density-functional theory and
                                  quasiparticle theory . . . . . . . . . . 681--682
              W\lodzis\law Duch   Towards a configuration interaction
                                  method with flexible spaces  . . . . . . 683--692
             Henry Krakauer and   
            Ronald E. Cohen and   
              Warren E. Pickett   Evidence of strong electron--phonon
                                  coupling in the high T$_c$ copper oxide
                                  superconductors  . . . . . . . . . . . . 693--699
                  Yoram Tal and   
                Judith Herzfeld   Multicenter spherical Gaussian expansion
                                  of molecular orbital wavefunctions . . . 701--706
             L. N. Oliveira and   
             E. K. U. Gross and   
                        W. Kohn   Ensemble-density functional theory for
                                  excited states . . . . . . . . . . . . . 707--716
               Richard D. Bardo   Coupling of electrons and lattice wave
                                  packets in superconducting metastable
                                  states formed at high pressure . . . . . 717--719
                M. Kofranek and   
                 A. Karpeen and   
                     H. Lischka   A scaled force field for polyenes
                                  derived from ab initio calculations
                                  including electron correlation effects   721--732
                    Roy McWeeny   Valence bond theory: Progress and
                                  prospects  . . . . . . . . . . . . . . . 733--752
          Robert A. Vergenz and   
               William H. Adams   Interaction energies of diatomic
                                  molecules using partial antisymmetry and
                                  Hartree--Fock atomic wave functions  . . 753--765
                      D. Schuch   A new Lagrange--Hamilton formalism for
                                  dissipative systems  . . . . . . . . . . 767--780
                Keith Runge and   
             David A. Micha and   
                   Eric Q. Feng   A time-dependent molecular orbital
                                  approach to electron transfer in
                                  ion--atom collisions . . . . . . . . . . 781--790
                 Henry A. Kurtz   Semiempirical calculation of the
                                  hyperpolarizabilities of polyenes  . . . 791--798
       L. J. Pa\vsa Toli\'c and   
                 B. Kova\vc and   
                 L. Klasinc and   
           S. M. Shevchenko and   
                  S. P. McGlynn   Photoelectron spectroscopy of
                                  biologically active molecules. 20.
                                  Para-quinones, semiquinones, and
                                  aromatic ketones . . . . . . . . . . . . 799--811
                 L. Klasinc and   
                  S. P. McGlynn   Photoelectron spectroscopy of
                                  biologically active molecules. 21.
                                  Thiooxamides . . . . . . . . . . . . . . 813--820
               Hyung J. Kim and   
                 James T. Hynes   Equilibrium and nonequilibrium solvation
                                  and solute electronic structure  . . . . 821--833
            Yves G. Smeyers and   
            M. Luisa Senent and   
                 David C. Moule   Dynamical and spectroscopic studies of
                                  nonrigid molecules: Application to the
                                  thioacetone electronic ground state  . . 835--841
              Paul Friedman and   
                  Kim F. Ferris   Theoretically-derived, energy-based
                                  criteria for aromaticity . . . . . . . . 843--850
                 J. W. Mintmire   Geometry optimization of molecules
                                  within an LCGTO local-density functional
                                  approach . . . . . . . . . . . . . . . . 851--857
           Benoit Champagne and   
        Jean-Marie André   Model calculations of polarizabilities
                                  of polyene chains: Oligomers and
                                  infinite polymers  . . . . . . . . . . . 859--871
                   J. Z. Wu and   
                J. R. Sabin and   
              S. B. Trickey and   
                 J. C. Boettger   Mono- and dilayer analogues of
                                  crystalline atomic hydrogen  . . . . . . 873--879
                Irving M. Klotz   How to become famous by being wrong in
                                  science  . . . . . . . . . . . . . . . . 881--889
                      Anonymous   Call for contributions to paper
                                  symposium on computational methods in
                                  quantum chemistry, solid-state theory,
                                  and molecular biology  . . . . . . . . . 893--893
           Per-Olov Löwdin   International Journal of Quantum
                                  Chemistry --- A Journal Devoted to
                                  Quantum Theory and Computations in
                                  Chemistry, Condensed Matter Physics, and
                                  Biology. Editorial --- Program and
                                  Policies . . . . . . . . . . . . . . . . xi--xii
            N. Y. Öhrn and   
                J. R. Sabin and   
                   M. C. Zerner   Introduction . . . . . . . . . . . . . . xiii--xiv
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii
                      Anonymous   1990 Sanibel Symposia list of
                                  participants . . . . . . . . . . . . . . xv--xxxvii


International Journal of Quantum Chemistry
Volume 39, Number 1, January, 1991

           Per-Olov Löwdin   International Journal of Quantum
                                  Chemistry --- a journal devoted to
                                  quantum theory and computations in
                                  chemistry, condensed matter physics, and
                                  biology. Editorial --- program and
                                  policies . . . . . . . . . . . . . . . . 1--2
           Per-Olov Löwdin   Some current problems in quantum
                                  chemistry as described by their key
                                  words and the International Journal of
                                  Quantum Chemistry  . . . . . . . . . . . 3--10
             V. Gineityt\.e and   
                D. Shatkovskaya   Transferability of the electronic
                                  structure characteristics of saturated
                                  molecules  . . . . . . . . . . . . . . . 11--17
                John F. Stanton   Point group symmetry and Cartesian force
                                  constant redundancy  . . . . . . . . . . 19--29
          Wayne P. Anderson and   
          Thomas R. Cundari and   
              Michael C. Zerner   An intermediate neglect of differential
                                  overlap model for second-row transition
                                  metal species  . . . . . . . . . . . . . 31--45
                   Ady Mann and   
                     Alex Green   The fate of the dry electron --- a
                                  preliminary investigation  . . . . . . . 47--57
              Shyi-Long Lee and   
                Feng-Yin Li and   
                     Friday Lin   Topological analysis of eigenvalues of
                                  particle in one- and two-dimensional
                                  simple quantal systems: Net sign
                                  approach . . . . . . . . . . . . . . . . 59--70
               S. T. Howard and   
                 J. P. Huke and   
              I. W. Parsons and   
                     S. J. Till   Transition properties from multiple
                                  scattering X-Alpha Calculations: A study
                                  of NO$_2$  . . . . . . . . . . . . . . . 71--91
               H. Nakatsuji and   
                       S. Saito   Excited and ionized states of RuO$_4$
                                  and OsO$_4$ studied by SAC and SAC--CI
                                  theories . . . . . . . . . . . . . . . . 93--113
                    S. Kaur and   
                      N. K. Ray   A non-local pseudopotential in the FSGO
                                  model: Study of some organometallic
                                  systems  . . . . . . . . . . . . . . . . 115--121
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 39, Number 2, February, 1991

             Xuan Jiancheng and   
                 Jiang Shouping   The rapid estimate of a Gauss integral   123--130
               A. M. Kariev and   
              A. A. Ovchinnikov   Monohydration selectivity mechanism of
                                  alkali cations in the potassium channel
                                  of excitable biomembranes  . . . . . . . 131--147
                   Max Seel and   
                  A. Barry Kunz   Band structure and electronic properties
                                  of lithium azide (LiN$_3$) . . . . . . . 149--157
              J. N. Murrell and   
             L. A. Eriksson and   
                  S. D. Bosanac   A comment on classical rainbow angles
                                  for atom-atom scattering . . . . . . . . 159--162
            James O. Jensen and   
              Joseph M. Leonard   Calculations using a set of evenly
                                  spaced S-type Gaussian functions . . . . 163--172
             M. S. Osadchii and   
              V. V. Murakhtanov   The system of harmonically interacting
                                  particles: An exact solution of the
                                  quantum-mechanical problem . . . . . . . 173--181
         Brian T. Sutcliffe and   
              Jonathan Tennyson   A general treatment of
                                  vibration-rotation coordinates for
                                  triatomic molecules  . . . . . . . . . . 183--196
        L. Fernandez Pacios and   
              V. Botella Olcina   A correction to effective core
                                  potentials for transition metals . . . . 197--209
              R. Abu-Eittah and   
             Maher M. Hamed and   
                  A. A. Mohamed   A study on the electronic spectra of
                                  vinylpyridines and
                                  1,2-(dipyridyl)ethylenes. Molecular
                                  orbital calculations . . . . . . . . . . 211--226
                Peter R. Taylor   Book Review: \booktitleQuantum
                                  chemistry: Basic aspects, actual trends.
                                  Edited by Ramon Carbó, Elsevier,
                                  Amsterdam, 1989  . . . . . . . . . . . . 227--228
                      Anonymous   Fourth international conference on
                                  mathematical and computational chemistry 229--229
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 39, Number 3, March, 1991

                      Anonymous   Introduction . . . . . . . . . . . . . . 231--231
                      Anonymous   Professor Michael Kasha  . . . . . . . . 233--233
                      Anonymous   Biographical sketch of Michael Kasha . . 235--250
               Ahsan Ullah Khan   The discovery of the chemical evolution
                                  of singlet oxygen. Some current
                                  chemical, photochemical, and biological
                                  applications . . . . . . . . . . . . . . 251--267
          Alfred W. Kanzler and   
                 Hosung Sun and   
                  Karl F. Freed   Dipole moments, transition moments,
                                  oscillator strengths, radiative
                                  lifetimes, and overtone intensities for
                                  CH and CH$^+$ as computed by
                                  quasi-degenerate many-body perturbation
                                  theory . . . . . . . . . . . . . . . . . 269--286
                 E. H. Fink and   
               K. D. Setzer and   
                   J. Wildt and   
               D. A. Ramsay and   
                    M. Vervloet   Collision-induced emission of O$_2$
                                  (b\,$^1\Sigma$ $\rightarrow$
                                  a\,$^1\Delta_g$) in the gas phase  . . . 287--298
               W. L. Parker and   
                   G. A. Crosby   Charge-transfer intensity in complexes
                                  with symmetrically equivalent acceptors  299--308
           A. L. Sobolewski and   
                  E. C. Lim and   
                    W. Siebrand   Model study of the abrupt excess-energy
                                  dependence of radiationless decay in
                                  benzene and azabenzenes  . . . . . . . . 309--324
         Samuel H. Tersigni and   
                 Stuart A. Rice   A generalization of the method of
                                  stimulated emission pumping  . . . . . . 325--330
                Jikang Feng and   
                     Jun Li and   
                   Zhiru Li and   
              Michael C. Zerner   Quantum chemical calculations on
                                  buckminsterfullerene and related
                                  structures. II. The electronic structure
                                  and spectra of some C$_n$ and
                                  C$_n$Ca$^{2+}$ cages . . . . . . . . . . 331--344
            S. J. Strickler and   
         Russell A. Cormier and   
               John S. Connolly   Exciton interactions in the spectrum of
                                  a dinaphthonorbornadiene . . . . . . . . 345--352
                  C. Y. Yeh and   
                W. L. Chang and   
                      H. Ma and   
                      S. H. Lin   Theory of ultrafast time-resolved
                                  absorption spectroscopy  . . . . . . . . 353--370
            Jens Oddershede and   
                  John R. Sabin   Polarization propagator calculation of
                                  spectroscopic properties of molecules    371--386
                  A. Amirav and   
                    U. Even and   
                 Joshua Jortner   The dynamics of equally spaced
                                  multilevel model systems . . . . . . . . 387--397
              S. P. McGlynn and   
                    U. Asaf and   
                   D. Kumar and   
                   S. Felps and   
                  K. Rupnik and   
                     L. Klasinc   Solvent effects in dense gases . . . . . 399--409
             Ali G. Ozkabak and   
            Surya N. Thakur and   
                 Lionel Goodman   Ab initio simulation of benzene Raman
                                  intensities  . . . . . . . . . . . . . . 411--422
               Yvonne Thiel and   
         Valerie A. Walters and   
          Kenneth B. Wiberg and   
               Steven D. Colson   High-resolution infrared analysis of the
                                  $\nu_{17}$ band of pyridine  . . . . . . 423--436
                   Bruno Linder   Van der Waals modulated spectral
                                  intensities: Application to infrared
                                  absorption . . . . . . . . . . . . . . . 437--447
               F. F. Muguet and   
             G. W. Robinson and   
            M.-P. Bassez-Muguet   The intermolecular vibrations of the
                                  bifurcated water dimer: An Ab initio
                                  study  . . . . . . . . . . . . . . . . . 449--454
               Hans Ågren   Interaction between theory and
                                  experiment in molecular core electron
                                  spectroscopies . . . . . . . . . . . . . 455--486
                 A. Mohanty and   
                    E. Clementi   Dirac--Fock self-consistent field method
                                  for closed-shell molecules with kinetic
                                  balance and finite nuclear size  . . . . 487--517
                      Anonymous   Announcement . . . . . . . . . . . . . . 519--519
                      Anonymous   Announcement . . . . . . . . . . . . . . 521--521
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 39, Number 4, April, 1991

              J. Broeckhove and   
                  L. Lathouwers   A realistic model for curve crossing in
                                  diatomic molecules . . . . . . . . . . . 523--539
         Douglas A. Chapman and   
            Szczepan Roszak and   
        Phillip B. Keegstra and   
            P. C. Hariharan and   
           Joyce J. Kaufman and   
              Robert S. Buenker   Ab initio MRD-CI calculations for
                                  breaking a chemical bond in a molecule
                                  in a crystal or other solid environment.
                                  III. Me$_2$NNO$_2$ decomposition of
                                  dimethylnitramine in a large crystalline
                                  environment  . . . . . . . . . . . . . . 541--560
          Akitomo Tachibana and   
             Hiroyuki Fueno and   
               Eishi Tanaka and   
        Masatoshi Murashima and   
           Masahiko Koizumi and   
                   Tokio Yamabe   String model for the rate constant of
                                  nonadiabatic solvation in the hydration
                                  reaction of carbon dioxide . . . . . . . 561--583
                N. H. March and   
                  R. Santamaria   Non-local relation between kinetic and
                                  exchange energy densities in
                                  Hartree--Fock theory . . . . . . . . . . 585--592
                  Jacob Katriel   A partial recurrence relation for
                                  reduced class coefficients of the
                                  symmetric group  . . . . . . . . . . . . 593--604
                 George G. Hall   Aromaticity measured by Kekulé structures 605--613
                    A. Nagy and   
                    N. H. March   The exact form of the Pauli potential
                                  for the ground state of two- and
                                  three-level atoms and ions . . . . . . . 615--623
      Herbert H. H. Homeier and   
              E. Otto Steinborn   Improved Quadrature Methods for
                                  Three-Center Nuclear Attraction
                                  Integrals with Exponential-Type Basis
                                  Functions  . . . . . . . . . . . . . . . 625--645
                    Sten Lunell   Book Review: \booktitleStructure reports
                                  for 1988. Edited by G. Ferguson and J.
                                  Trotter, metals and inorganic compounds,
                                  Vol. 55A, Kluwer, Dordrecht, 1989  . . . 647--647
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 39, Number 5, May, 1991

                  J. Wasilewski   Modified virtual orbitals (MVO) in
                                  limited CI calculations  . . . . . . . . 649--656
                   J. Avery and   
              D. Z. Goodson and   
               D. R. Herschbach   Approximate separation of the
                                  hyperradius in the many-particle
                                  Schrödinger equation  . . . . . . . . . . 657--666
        Stephan P. A. Sauer and   
      Geerd H. F. Diercksen and   
                Jens Oddershede   Second-order polarization propagator
                                  calculations of dynamic dipole
                                  polarizabilities and C$_6$ coefficients  667--679
                  J. Cioslowski   Single-excitations-adapted molecular
                                  orbitals for a simplified description of
                                  electronic excited states  . . . . . . . 681--688
              Miguel Castro and   
               Jaime Keller and   
                   Pilar Mareca   Bonding in heteronuclear
                                  transition-metal diatomics: NbIr . . . . 689--698
        Edward A. Boudreaux and   
                    Eric Baxter   SC--MEH--MO calculations on high T$_c$
                                  superconductors. 1: The YBa$_2$Cu$_8$O
                                  cluster in YBa$_2$Cu$_3$O$_7$  . . . . . 699--708
           Aloke Chatterjee and   
              William R. Holley   Energy deposition mechanisms and
                                  biochemical aspects of DNA strand breaks
                                  by ionizing radiation  . . . . . . . . . 709--727
             Chang-Guo Zhan and   
                     Fang Zheng   Maximum overlap symmetry orbitals  . . . 729--746
                  Ajit Banerjee   Construction of orthogonal subspaces . . 747--754
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 39, Number 6, June, 1991

         G. H. F. Diercksen and   
              J. Oddershede and   
               I. Paidarova and   
                    J. R. Sabin   A calculation of the isotropic and
                                  anisotropic spectral moments of the
                                  dipole oscillator strength distribution
                                  of N$_2$ . . . . . . . . . . . . . . . . 755--766
                   O. Tapia and   
                R. Cardenas and   
                  J. Anders and   
                  J. Krechl and   
                M. Campillo and   
              F. Colonna-Cesari   Electronic aspects of LADH catalytic
                                  mechanism  . . . . . . . . . . . . . . . 767--786
            Scott T. Massey and   
             Robert W. Zoellner   MNDO calculations on borazine
                                  derivatives. The substitution of one
                                  [HNBH] fragment for one [HCCH] fragment
                                  in benzene to form the azaborines and
                                  the nature of the cyclotrimer of the
                                  1,2-isomer . . . . . . . . . . . . . . . 787--804
                T. Hasegawa and   
                N. Fujimura and   
                    O. Matsuoka   Hydrogenlike atoms in uniformly charged
                                  sphere model of atomic nucleus. I.
                                  Reference calculations of energy levels  805--812
                O. Matsuoka and   
                N. Fujimura and   
                    T. Hasegawa   Hydrogenlike atoms in uniformly charged
                                  sphere model of atomic nucleus. II.
                                  Application of basis-set expansion
                                  method . . . . . . . . . . . . . . . . . 813--821
         Robert C. Morrison and   
                 Robert G. Parr   Approximate density matrices and Husimi
                                  functions using the maximum entropy
                                  formulation with constraints . . . . . . 823--837
                   O. Fleck and   
                       J. Ladik   Theoretical treatment of chemisorption
                                  using an Ab initio SCF Green-matrix
                                  formalism  . . . . . . . . . . . . . . . 839--849
        Raffaele Montagnani and   
                  Jacopo Tomasi   The influence of the solvent on the
                                  conformational energy differences due to
                                  the anomeric effect  . . . . . . . . . . 851--870
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii


International Journal of Quantum Chemistry
Volume 40, Number 1, July, 1991

           Per-Olov Löwdin   International Journal of Quantum
                                  Chemistry --- a journal devoted to
                                  quantum theory and computations in
                                  chemistry, condensed matter physics, and
                                  biology. Editorial --- Program and
                                  Policies . . . . . . . . . . . . . . . . 1--2
                     H. Gingold   A counterexample and a modification to
                                  the adiabatic approximation theorem in
                                  quantum mechanics  . . . . . . . . . . . 3--9
             Hafez Kobeissi and   
         Khaled Fakhreddine and   
                Majida Kobeissi   On a canonical functions approach to the
                                  elastic scattering phase-shift problem   11--21
   Federico Moscardó and   
       Emilio San-Fabián   A density functional for the correlation
                                  energy, deduced in the framework of the
                                  correlation factor approach  . . . . . . 23--32
         Eugene S. Kryachko and   
            Oleg E. Yanovitskii   Quantum rigid dipole in a permanent
                                  electric field. I. Rigorous treatment    33--53
         Eugene S. Kryachko and   
            Oleg E. Yanovitskii   Quantum rigid dipole in a permanent
                                  electric field. II. Model of librational
                                  motion in liquid water and ice Ih:
                                  Preliminary results  . . . . . . . . . . 55--66
                  I. I. Gegusin   The rigorous (nonvariational) solution
                                  of the Schrödinger equation for a
                                  molecular potential of arbitrary shape.
                                  I. General formulation . . . . . . . . . 67--85
                  I. I. Gegusin   The rigorous (nonvariational) solution
                                  of the Schrödinger equation for a
                                  molecular potential of arbitrary shape.
                                  II. The basis functions, discrete
                                  spectrum, and the special case of MT
                                  potential  . . . . . . . . . . . . . . . 87--95
                A. J. Grant and   
                   B. T. Pickup   SCF theory of molecular interactions . . 97--126
         Juan Andrés and   
        Jiría Krechl and   
               Miguel Carda and   
               Estanislao Silla   An ab initio study of the unimolecular
                                  decomposition mechanism of formamidine.
                                  4-31G Characterization of potential
                                  energy hypersurface  . . . . . . . . . . 127--137
                   I. Mayer and   
         Á. Vibók   A BSSE-free SCF algorithm for
                                  intermolecular interactions  . . . . . . 139--148
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmi

International Journal of Quantum Chemistry
Volume 40, Number 2, August, 1991

              I. Ròeggen   Atoms and electron-pair bonds in a
                                  molecule: An approach within the context
                                  of extended geminal models . . . . . . . 149--177
           Susan M. Colwell and   
           Dylan Jayatilaka and   
             Paul E. Maslen and   
              Roger D. Amos and   
              Nicholas C. Handy   Higher analytic derivatives. I. A new
                                  implementation for the third derivative
                                  of the SCF energy  . . . . . . . . . . . 179--199
              Jacob Verbeek and   
             Joop H. Van Lenthe   The generalized Slater--Condon rules . . 201--210
                  O. Atabek and   
                R. Lefebvre and   
            M. Garcia Sucre and   
          J. Gomez-Llorente and   
                      H. Taylor   Quantum localization over a potential
                                  barrier  . . . . . . . . . . . . . . . . 211--224
             Mark E. Casida and   
                Delano P. Chong   Quasi-particle equation from the
                                  configuration-interaction (CI)
                                  wave-function method . . . . . . . . . . 225--242
               M. Godefroid and   
                  J. Lievin and   
                     J.-Y. Metz   Symmetry adapted formulation of the
                                  generalized Brillouin theorem  . . . . . 243--264
            Roman F. Nalewajski   Normal (decoupled) representation of
                                  electronegativity equalization equations
                                  in a molecule  . . . . . . . . . . . . . 265--285
       Per-Olov Löwdin and   
                 Michael Zerner   Call for contributions to paper
                                  symposium on semi-empirical methods in
                                  quantum chemistry and solid-state theory 287--287
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmi

International Journal of Quantum Chemistry
Volume 40, Number 3, September, 1991

           R. Sh. Bakuradze and   
               I. V. Stankevich   On some relations to wave functions of
                                  one-dimensional Schrödinger equation  . . 289--297
  J. S. Góamez-Jeria and   
           J. Parra-Mouchet and   
               D. Morales-Lagos   Quantum-Chemical modeling of
                                  catecholamine storage including
                                  continuum solvent effects  . . . . . . . 299--304
           Kazuyoshi Tanaka and   
         Kazunari Yoshizawa and   
                   Tokio Yamabe   Midgap levels of photoexcited conductive
                                  polymers. I. A simple description of the
                                  midgap levels based on molecular orbital
                                  interaction  . . . . . . . . . . . . . . 305--314
           Kazuyoshi Tanaka and   
         Kazunari Yoshizawa and   
          Tomonari Takeuchi and   
                   Tokio Yamabe   Midgap levels of photoexcited conductive
                                  polymers. II. Detailed analysis of \em
                                  trans-polyacetylene  . . . . . . . . . . 315--322
                  Yufei Guo and   
                M. A. Whitehead   Ionization potentials, electron
                                  affinities, electronegativities, and
                                  hardnesses of fractional charged atoms
                                  from the density-functional theory . . . 323--345
              M. L. Ellzey, Jr.   Normalized irreducible tensorial matrix
                                  expansions applied to an effective
                                  $sp$-type Hamiltonian for the PES of
                                  water  . . . . . . . . . . . . . . . . . 347--360
              Keld Lars Bak and   
                Jerry Boatz and   
                    Jack Simons   First-Order geometrical response
                                  equations for state-averaged
                                  multiconfigurational self-consistent
                                  field (SA--MCSCF) wave functions . . . . 361--378
                Hui Ou-Yang and   
                       Mel Levy   Approximate noninteracting kinetic
                                  energy functionals from a nonuniform
                                  scaling requirement  . . . . . . . . . . 379--388
         Douglas A. Chapman and   
           Joyce J. Kaufman and   
              Robert J. Buenker   Ab initio MRD -- CI calculations on
                                  cubane (neutral, carbocation,
                                  carboanion) and dissociation of
                                  nitrocubanes based on localized orbitals 389--403
          J. F. Rivas-Silva and   
                  G. Campoy and   
                       A. Palma   Calculating energy spectrum of
                                  one-dimensional quantum systems with
                                  rational potential P (X)/Q (X) . . . . . 405--408
              P. Csavinszky and   
                     T. Kubaska   Further investigation of the spatial
                                  generalization of Kato's theorem by a
                                  variational density-functional approach  409--414
       Petr \vCársky and   
            John W. Downing and   
                    Josef Michl   A$_g$ vibrational levels of
                                  cyclobutadiene on a new potential energy
                                  surface  . . . . . . . . . . . . . . . . 415--420
                R. L. Boada and   
             V. V. Karasiov and   
                L. N. Labzowsky   Second-order correlation potential in
                                  the Kohn--Sham approximation for atoms   421--428
                 A. Mohanty and   
                    E. Clementi   Erratum: Dirac--Fock self-consistent
                                  field method for closed-shell molecules
                                  with kinetic balance and finite nuclear
                                  size . . . . . . . . . . . . . . . . . . 429--432
                      Anonymous   Announcement . . . . . . . . . . . . . . 433--433
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmi

International Journal of Quantum Chemistry
Volume 40, Number 4, October, 1991

          Akitomo Tachibana and   
             Hiroyuki Fueno and   
              Masaya Yamato and   
                   Tokio Yamabe   Second-order perturbational treatment of
                                  normal coordinates in the string model
                                  for the hydration reaction of
                                  formaldehyde . . . . . . . . . . . . . . 435--456
              Pancracio Palting   Harmonic oscillator tensors. I. The
                                  nondegenerate case . . . . . . . . . . . 457--473
             David Nordfors and   
           Hans Ågren and   
  Hans Jòrgen Aa. Jensen   MCSCF /MCLR studies of potential energy
                                  surfaces, spectra, and properties of the
                                  X$^1$A$_1$ and a$^3$B$_2$ states of
                                  ozone  . . . . . . . . . . . . . . . . . 475--490
      Stanislav Bòhm and   
                  P. N. Skancke   A quantum chemical investigation of
                                  pyrolysis reactions of glyoxylic acid
                                  ethylester . . . . . . . . . . . . . . . 491--500
                 N. Sukumar and   
                      B. M. Deb   Phase associated with the
                                  single-particle density of many-electron
                                  systems  . . . . . . . . . . . . . . . . 501--510
              Miquel Sol\`a and   
     Agustí Lled\`os and   
               Miquel Duran and   
                 Juan Bertr\`an   Analysis in terms of valence-bond
                                  structures of environmental effects on
                                  the electronic structure of molecules    511--525
          Pekka Pyykkö and   
                  Yongfang Zhao   The elements of Flatland: Hartree--Fock
                                  atomic ground states in two dimensions
                                  for $Z = 1{\rm --}24$  . . . . . . . . . 527--544
               Eric Q. Feng and   
             David A. Micha and   
                    Keith Runge   A time-dependent molecular orbital
                                  approach to electron transfer in
                                  ion--metal surface collisions  . . . . . 545--558
                       S. Suhai   The electronic structure of parallel
                                  $\beta$-pleated sheets in proteins: An
                                  ab initio computation including electron
                                  correlation  . . . . . . . . . . . . . . 559--576
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmi

International Journal of Quantum Chemistry
Volume 40, Number 5, November, 1991

                  P. Pernot and   
              W. A. Lester, Jr.   Multidimensional wave-packet analysis:
                                  Splitting method for time-resolved
                                  property determination . . . . . . . . . 577--588
         Eugene S. Kryachko and   
   Eduardo V. Ludeña and   
               Vladimiro Mujica   Formulation of $N$- and
                                  $v$-representable density functional
                                  theory. IV. Non-Born--Oppenheimer
                                  approach . . . . . . . . . . . . . . . . 589--604
                Pan Hui-Yun and   
                    Zhao Zu Sen   On the conditions for physical
                                  admissibility of Schrödinger wave
                                  functions  . . . . . . . . . . . . . . . 605--609
              Huang Yuan He and   
                 Liu Ruo Zhuang   Study of the substituent effect on
                                  conjugated chain polymers by
                                  quantitative PCO method  . . . . . . . . 611--621
          Pancracio Palting and   
                    Maria Villa   Harmonic oscillator tensors in contact
                                  transformation theory  . . . . . . . . . 623--642
         B. Andes Hess, Jr. and   
            R. Zahradník   A quantum-chemical study of the LiH $+$
                                  LiH$\cdot$$^-$ $\leftrightarrow$
                                  LiH$_2^-$ $+$ Li$\cdot$ reaction . . . . 643--648
         E. J. Brändas and   
C. A. Chatzidimitriou-Dreismann   On the connection between certain
                                  properties of the second-order reduced
                                  density matrix and the occurrence of
                                  coherent-dissipative structures in
                                  disordered condensed matter  . . . . . . 649--673
                 Chang-Guo Zhan   Pauling's criterion of bond strength and
                                  the relative bond lengths in molecule
                                  ML$_k$ . . . . . . . . . . . . . . . . . 675--683
            Antonio Hidalgo and   
José Zúñiga and   
José M. Francés and   
             Adolfo Bastida and   
                Alberto Requena   Variational calculation of vibrational
                                  energies of triatomic molecules using
                                  SCF optimized modes  . . . . . . . . . . 685--694
             K. Gurumurugan and   
                D. Chandramohan   Analytic form of Thomas--Fermi--Dirac
                                  dielectric function for III--V compound
                                  semiconductors . . . . . . . . . . . . . 695--702
                K. Iyakutti and   
             M. Thiagarajan and   
                  K. Kumarasamy   Transforming Gaussians into Wannier
                                  functions using inversion of cyclic
                                  matrix . . . . . . . . . . . . . . . . . 703--708
               Sten Rettrup and   
    Thorstein Thorsteinsson and   
                    C. R. Sarma   A graphical approach to configuration
                                  interaction studies in molecules using
                                  determinants of nonorthogonal orbitals   709--717
                      A. Strich   Book Review: \booktitleBasic principles
                                  and techniques of molecular quantum
                                  mechanics. By Ralph E. Christoffersen,
                                  Springer-Verlag, New York, 1989, xiv +
                                  686 pp., \$79.00}  . . . . . . . . . . . 719--720
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmi

International Journal of Quantum Chemistry
Volume 40, Number 6, December, 1991

            Jan Almlöf and   
                Ron Shepard and   
                Robert Harrison   Introduction . . . . . . . . . . . . . . 721--722
     Marie-Madeleine Rohmer and   
      René Ernenwein and   
        Michel Ulmschneider and   
               Roland Wiest and   
                    Marc Benard   Ab initio SCF calculations on
                                  [V$_{10}$O$_{28}$]$^{6-}$: A benchmark
                                  for the classical calculation and
                                  processing of molecular integrals on
                                  large Gaussian basis sets  . . . . . . . 723--743
           Peter M. W. Gill and   
           Benny G. Johnson and   
                  John A. Pople   Two-electron repulsion integrals over
                                  Gaussian $s$ functions . . . . . . . . . 745--752
           Peter M. W. Gill and   
                  John A. Pople   The prism algorithm for two-electron
                                  integrals  . . . . . . . . . . . . . . . 753--772
          Russell M. Pitzer and   
             Nicholas W. Winter   Spin-orbit (core) and core potential
                                  integrals  . . . . . . . . . . . . . . . 773--780
              L. A. Curtiss and   
             R. C. Binning, Jr.   A contracted bromine basis set for use
                                  in calculation of molecular energies . . 781--787
            Nora M. Wallace and   
           Jean P. Blaudeau and   
              Russell M. Pitzer   Optimized Gaussian basis sets for use
                                  with relativistic effective (core)
                                  potentials: Li Ar  . . . . . . . . . . . 789--796
                 Itai Panas and   
            Jan Almlöf and   
           Martin W. Feyereisen   Ab initio methods for large systems  . . 797--807
           Benny G. Johnson and   
           Peter M. W. Gill and   
                  John A. Pople   Exact and approximate solutions to the
                                  one-center McMurchie--Davidson
                                  tree-search problem  . . . . . . . . . . 809--827
               W. C. Ermler and   
                 R. B. Ross and   
             P. A. Christiansen   Ab initio relativistic effective
                                  potentials with spin-orbit operators.
                                  VI. Fr through Pu  . . . . . . . . . . . 829--846
             Robert J. Harrison   Portable tools and applications for
                                  parallel computers . . . . . . . . . . . 847--863
                    Ron Shepard   The COLUMBUS Standard Integral File
                                  Structure: A proposed interchange format 865--887
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmi

International Journal of Quantum Chemistry
Volume 40, Number S18, 1991

            William N. Lipscomb   Molecular structure and function . . . . 1--8
            Jerzy Leszczyn\'ski   Structure and properties of uracil and
                                  its sulfur analogs: a systematic study
                                  of basis set effects in ab initio SCF
                                  calculations . . . . . . . . . . . . . . 9--21
        Krzysztof Szalewicz and   
         Bogumi\l Jeziorski and   
               Stanis\law Rybak   Perturbation theory calculations of
                                  intermolecular interaction energies  . . 23--36
             Steve Scheiner and   
                       Wa On Yu   Effect of proton transfer on neighboring
                                  hydrogen-bond strength . . . . . . . . . 37--48
              J. P. Dijkman and   
             P. Th. Van Duijnen   Papain in aqueous solution and the role
                                  of Asp-158 in the mechanism: an ab
                                  initio SCF $+$ DRF $+$ BEM study . . . . 49--59
             W. A. Sokalski and   
                     J. Lai and   
                     N. Luo and   
                     S. Sun and   
                 M. Shibata and   
                R. Ornstein and   
                        R. Rein   Ab initio study of the electrostatic
                                  multipole nature of torsional potentials
                                  in CH$_3$SSCH$_3$, CH$_3$SSH, and HOOH   61--71
                  Jacopo Tomasi   Description and interpretation of
                                  molecular phenomena in solution, using
                                  effective Hamiltonian operators related
                                  to continuous solvent distributions  . . 73--90
             Jane S. Murray and   
                Tore Brinck and   
                 Peter Politzer   Surface local ionization energies and
                                  electrostatic potentials of the
                                  conjugate bases of a series of cyclic
                                  hydrocarbons in relation to their
                                  aqueous acidities  . . . . . . . . . . . 91--98
                 S. Larsson and   
                   M. Braga and   
                    A. Broo and   
             B. Källebring   Electronic factor in biological electron
                                  transfer systems. Role of aromatic side
                                  groups . . . . . . . . . . . . . . . . . 99--118
                   H. Broch and   
                   R. Viani and   
                   D. Vasilescu   Quantum molecular study of the
                                  alkylating agent mechlorethamine . . . . 119--130
             Hugo O. Villar and   
                  Gilda H. Loew   Properties of selective type I
                                  benzodiazepine receptor ligands  . . . . 131--149
            A. J. Wilkinson and   
                   R. H. Davies   Vibrational modes in the agonist and
                                  antagonist action of ligands on the
                                  $\beta_1$-adrenoceptor and some receptor
                                  site geometry  . . . . . . . . . . . . . 151--164
              Gilda H. Loew and   
             Hugo O. Villar and   
             Chiara Cometta and   
                  Juan J. Perez   Conformational and electronic properties
                                  of met-enkephalin  . . . . . . . . . . . 165--181
               Chi-Hao Luan and   
                D. K. Chang and   
          Timothy M. Parker and   
            N. Rama Krishna and   
                    Dan W. Urry   $\beta$-Spiral conformations of the
                                  elastomeric polytetrapeptides,
                                  (VPGG)$_n$ and (IPGG)$_n$, by $2$D NMR
                                  and molecular mechanics studies  . . . . 183--198
              K. Balendiran and   
               M. Sundaralingam   Structure of the B-DNA dodecamer with
                                  the reversed central sequence $d$
                                  (CGCGTTAACGCG) and its netropsin complex 199--203
                Xiaowen Hui and   
                Nohad Gresh and   
                Bernard Pullman   Effect of side chains on the
                                  groove-binding specificity of
                                  anthraquinone intercalators  . . . . . . 205--212
                    Jia Luo and   
             Mukti H. Sarma and   
               Goutam Gupta and   
             Ramaswamy H. Sarma   DNA bending studied by MD and $2$D NMR
                                  NOESY simulations: Role of the junction
                                  sequence between the A/T tracts  . . . . 213--229
              Colin Thomson and   
              Marshall Cory and   
                 Michael Zerner   Theoretical studies of some new
                                  anti-malarial drugs  . . . . . . . . . . 231--245
            Henrik Konschin and   
                Michaela Ekholm   Molecular modeling of pilocarpine
                                  prodrugs: a theoretical investigation of
                                  pilocarpic acid esters . . . . . . . . . 247--267
               Isabel Rozas and   
          Gustavo A. Arteca and   
                  Paul G. Mezey   On the inhibition of alcohol
                                  dehydrogenase: Shape group analysis of
                                  molecular electrostatic potential on van
                                  der Waals surfaces for some pyrazole
                                  derivatives  . . . . . . . . . . . . . . 269--288
              James W. King and   
               Ronald J. Kassel   Dimensional response of the integrated
                                  molecular transform  . . . . . . . . . . 289--297
       Nigel G. J. Richards and   
         Philip B. Williams and   
                Michael S. Tute   Empirical methods for computing
                                  molecular partition coefficients. I.
                                  Upon the need to model the specific
                                  hydration of polar groups in
                                  fragment-based approaches  . . . . . . . 299--316
                  Jing Wang and   
                Alberte Pullman   A program for flexible lattice energy
                                  minimization (FLATER) and its
                                  application to the study of
                                  protein--lipid copacking . . . . . . . . 317--342
           Per-Olov Löwdin   International journal of quantum
                                  chemistry --- a journal devoted to
                                  quantum theory and computations in
                                  chemistry, condensed matter physics, and
                                  biology: Editorial --- Program and
                                  Policies . . . . . . . . . . . . . . . . v--vi
                      Anonymous   Introduction . . . . . . . . . . . . . . vii--vii
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmi
                      Anonymous   1991 Sanibel Symposia list of
                                  participants . . . . . . . . . . . . . . ix--xxiv
                      Anonymous   William Nunn Lipscomb: Curriculum Vitae  XXV--XXXIV

International Journal of Quantum Chemistry
Volume 40, Number S25, 1991

            William N. Lipscomb   Molecular structure and function . . . . 1--8
              Piotr Piecuch and   
                   Josef Paldus   On the solution of coupled-cluster
                                  equations in the fully correlated limit
                                  of cyclic polyene model  . . . . . . . . 9--34
                    J. V. Ortiz   Renormalized ground states in electron
                                  propagator theory  . . . . . . . . . . . 35--42
                     Zhi He and   
                  Dieter Cremer   Analysis of coupled cluster and
                                  quadratic configuration interaction
                                  theory in terms of sixth-order
                                  perturbation theory  . . . . . . . . . . 43--70
               Ludwik Adamowicz   Optimized second-order correlation
                                  orbital manifold for single excitations
                                  in the coupled-cluster method  . . . . . 71--80
           Jerzy Cioslowski and   
               Matt Challacombe   Maximum similarity orbitals for analysis
                                  of the electronic excited states . . . . 81--93
  Francisco M. Fernández   Bounds to the energy of
                                  quantum-mechanical models from
                                  variational functionals  . . . . . . . . 95--106
             Wilfredo Rodriguez   Solution of the time-dependent
                                  Schrödinger equation using a continuous
                                  Fourier transform  . . . . . . . . . . . 107--111
              Yasuyuki Ishikawa   Effects of basis set contraction on
                                  relativistic and Breit interaction
                                  energies . . . . . . . . . . . . . . . . 113--120
               Lawrence L. Lohr   Relativistically parameterized extended
                                  Hückel calculations. 13. Energy bands for
                                  uranium compounds UB$_2$, UB$_4$, UC,
                                  UBC, and UPt$_3$ . . . . . . . . . . . . 121--130
                L. Visscher and   
             P. J. C. Aerts and   
                  O. Visser and   
               W. C. Nieuwpoort   Kinetic balance in contracted basis sets
                                  for relativistic calculations  . . . . . 131--139
              J. Broeckhove and   
                   B. Feyen and   
                  L. Lathouwers   Sensitivity of time-dependent
                                  vibrational dynamics to curve-crossing
                                  topology . . . . . . . . . . . . . . . . 141--153
                 J. Morales and   
          J. J. Peña and   
          M. Sánchez and   
        J. López-Bonilla   Ladder operators for central potential
                                  wave functions from the algebraic
                                  representation of orthogonal polynomials 155--164
               William H. Adams   Perturbation theory of intermolecular
                                  interactions: Are second-order
                                  Rayleigh--Schrödinger energies
                                  meaningful?  . . . . . . . . . . . . . . 165--181
                J. Malinsky and   
                   Y. Magarshak   Electron transfer in macromolecules:
                                  Green's function and diagrammatic
                                  techniques (continued fraction
                                  representation)  . . . . . . . . . . . . 183--192
                 John M. Cullen   An examination of the effects of basis
                                  set and charge transfer in
                                  hydrogen-bonded dimers with a
                                  constrained Hartree--Fock method . . . . 193--207
        J. \vCí\vzek and   
                 F. Vinette and   
                  E. J. Weniger   Symbolic computation in physics and
                                  chemistry: Applications of the inner
                                  projection technique and of a new
                                  summation method for divergent series    209--223
                 R. D. Poshusta   Algebrants in many electron quantum
                                  mechanics. II. New computational
                                  algorithms . . . . . . . . . . . . . . . 225--234
             Marlina Slamet and   
                   Viraht Sahni   Analysis of the
                                  density-gradient-expansion approximation
                                  for the exchange-correlation energy of
                                  density-functional theory  . . . . . . . 235--248
         Jorge M. Seminario and   
           Monica C. Concha and   
                 Peter Politzer   Calculation of molecular geometries and
                                  energies by a local density functional
                                  approach . . . . . . . . . . . . . . . . 249--259
                  P. Csavinszky   Calculation of the total atomic binding
                                  energy with recently proposed kinetic-,
                                  exchange-, and correlation-energy
                                  functionals  . . . . . . . . . . . . . . 261--268
             David A. Dixon and   
        Anthony J. Arduengo III   Application of local-density functional
                                  theory to molecules containing a
                                  hypervalent bond . . . . . . . . . . . . 269--279
        Renato R. Contreras and   
                 Arie J. Aizman   Ion solvation energies from density
                                  functional theory  . . . . . . . . . . . 281--288
             E. K. U. Gross and   
                   Stefan Kurth   Density-functional theory of the
                                  superconducting state  . . . . . . . . . 289--297
                  John C. Tully   Nonadiabatic molecular dynamics  . . . . 299--309
              Ajit Banerjee and   
                  Noah P. Adams   Path integral approach to chemical
                                  dynamics: a test case of H $+$ O$_2$
                                  $\leftrightarrow$ OH $+$ O reaction  . . 311--323
                   Emil Pop and   
              Ming-Ju Huang and   
               Simion Matei and   
         Marcus E. Brewster and   
                Nicholas Bordor   Electrophilic substitution in the
                                  benzofuran series: a theoretical (AM1)
                                  study  . . . . . . . . . . . . . . . . . 325--333
                 Xincai Luo and   
          Gustavo A. Arteca and   
                  Paul G. Mezey   Shape analysis along reaction paths of
                                  ring opening reactions . . . . . . . . . 335--345
              Luke C. Emery and   
              W. Daniel Edwards   Intermolecular dynamics for weakly bound
                                  donor--acceptor complexes  . . . . . . . 347--358
       Luis A. Muñoz and   
          Yasuyuki Ishikawa and   
                 Brad R. Weiner   Kinematic distribution function to
                                  calculate rotational populations of
                                  photofragments from photodissociation of
                                  triatomic molecules  . . . . . . . . . . 359--370
              P. Schmelcher and   
                L. S. Cederbaum   On molecules and ions in strong magnetic
                                  fields . . . . . . . . . . . . . . . . . 371--385
               N. L. Lavrik and   
                   Yu. N. Molin   Time-resolved magnetic field effects in
                                  the recombination products of geminate
                                  triplet pairs for electron phototransfer
                                  reactions  . . . . . . . . . . . . . . . 387--399
                    N. H. March   Atoms and ions in intense magnetic and
                                  electric fields  . . . . . . . . . . . . 401--414
        Kenneth C. Kulander and   
         Kenneth J. Schafer and   
              Jeffrey L. Krause   Single-active electron calculation of
                                  multiphoton process in krypton . . . . . 415--429
                   M. R. Norman   Hund's second rule and the electronic
                                  structure of transition-metal oxides . . 431--440
              Ming-Ju Huang and   
                  Max Wolfsberg   Variational calculations on ammonia
                                  using two symmetrical normal modes . . . 441--450
        Jerzy Leszczy\'nski and   
                 Brian Hale and   
           Danuta Leszczy\'nska   Theoretical and experimental study on
                                  small molecular ions. I. Ab Initio
                                  calculations on CSe, CSe$^+$, and
                                  HCSe$^+$ species . . . . . . . . . . . . 451--459
                   Max Seel and   
                Ravindra Pandey   Comparative ab initio study of
                                  electronic and ionic properties of
                                  lithium nitride (Li$_3$N), lithium
                                  phosphide (Li$_3$P), and lithium
                                  arsenide (Li$_3$As)  . . . . . . . . . . 461--478
                L. Nyulaszi and   
               T. Veszpremi and   
                   J. Reffy and   
                 G. Zsombok and   
                T. Cvita\vs and   
                 B. Kova\vc and   
                 L. Klasinc and   
                  S. P. Mcglynn   Photoelectron spectra of halogenofurans  479--487
              Lynne H. Reed and   
                Leland C. Allen   1,5-C$_2$B$_3$H$_5$ and C$_5$H$_8$,
                                  1,5-C$_2$B$_3$H$_3$ and C$_5$H$_6$:
                                  Carborane-hydrocarbon structural analogs
                                  with unusual three-center bonds  . . . . 489--505
                 G. Hennico and   
                J. Delhalle and   
                 E. Younang and   
            M. Defranceschi and   
                 G. Lecayon and   
                     C. Boiziau   Preliminary theoretical study of
                                  acrylonitrile and its methyl derivatives
                                  as monomers for cathodic
                                  electropolymerization  . . . . . . . . . 507--526
           A. W. Castleman, Jr.   Solvation effects on the structure and
                                  reactivity of clusters . . . . . . . . . 527--544
                 M. Kotzian and   
              N. Rösch and   
                   M. C. Zerner   An INDO/S--CI treatment including
                                  spin-orbit interaction based on Rumer
                                  spin functions. Application to the
                                  hydrated cerium ion  . . . . . . . . . . 545--555
           Rajiv D. Bendale and   
           John David Baker and   
              Michael C. Zerner   Calculations on the electronic structure
                                  and spectroscopy of C$_{60}$ and
                                  C$_{70}$ cage structures . . . . . . . . 557--568
             Joseph M. Paikeday   Electron--atom interaction potential by
                                  DCS minimization . . . . . . . . . . . . 569--576
                S. Castillo and   
                 E. Poulain and   
                      O. Novaro   A theoretical study of the
                                  photochemistry of methylcopper hydride:
                                  II. Formation and stability of the
                                  HCuCH$_3$ intermediate complex . . . . . 577--585
               Yosslen Aray and   
            Humberto Soscun and   
                   Juan Murgich   The charge distribution and the electric
                                  field gradient at the nuclei of
                                  two-coordinated N atoms  . . . . . . . . 587--591
               Jeanne L. McHale   Intermolecular vibrational resonance
                                  coupling: Intensity borrowing in
                                  polarized Raman spectroscopy . . . . . . 593--602
              J. G. Fripiat and   
         J. M. André and   
                J. Delhalle and   
                   J. L. Calais   An ab initio computational scheme for
                                  polymeric chains with fully converged
                                  Coulomb and exchange lattice sums  . . . 603--618
                  S. Roszak and   
               Joyce J. Kaufman   The ab-initio hybrid crystal
                                  orbital/molecular cluster approach to
                                  study the electronic structure of
                                  molecular crystals and reactions in the
                                  solid environment  . . . . . . . . . . . 619--628
                 J. C. Boettger   Theoretical properties of a $3$-layer
                                  film of LiBeH$_3$  . . . . . . . . . . . 629--639
               R. C. Mowrey and   
                   B. I. Dunlap   Dissociative adsorption and associative
                                  desorption of H$_2$ on a flat surface    641--657
                 J. Morales and   
    M. Bonilla-Marín and   
                    A. Langagne   Theoretical study on Al multiple
                                  substitutions in the MFI zeolite . . . . 659--669
        Krzysztof Szalewics and   
              Bogumil Jeziorski   Nonadiabatic calculations for td$\mu$
                                  relevant for muon catalyzed fusion . . . 671--686
                 I. Derycke and   
             J. P. Vigneron and   
                 Ph. Lambin and   
               Th. Laloyaux and   
                    A. A. Lucas   Computation of scanning tunneling
                                  microscope images  . . . . . . . . . . . 687--702
           Per-Olov Löwdin   International journal of quantum
                                  chemistry --- a journal devoted to
                                  quantum theory and computations in
                                  chemistry, condensed matter physics, and
                                  biology. Editorial --- program and
                                  policies . . . . . . . . . . . . . . . . ix--x
                      Anonymous   Introduction . . . . . . . . . . . . . . xi--xi
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmi
                      Anonymous   1991 Sanibel Symposia list of
                                  participants . . . . . . . . . . . . . . xiii--xxviii
                      Anonymous   William Nunn Lipscomb, Jr. Curriculum
                                  Vitae  . . . . . . . . . . . . . . . . . xxix--xxxviii


International Journal of Quantum Chemistry
Volume 41, Number 1, January 5, 1992

           Per-Olov Löwdin   International Journal of Quantum
                                  Chemistry --- a journal devoted to
                                  quantum theory and computations in
                                  chemistry, condensed matter physics, and
                                  biology. Editorial --- Program and
                                  Policies . . . . . . . . . . . . . . . . 1--2
                      Anonymous   F. A. Masten . . . . . . . . . . . . . . 3--3
           Per-Olov Löwdin   Introduction . . . . . . . . . . . . . . 5--5
                   F. A. Matsen   Scientific reminiscences . . . . . . . . 7--14
             R. D. Poshusta and   
                 D. B. Kinghorn   Algebrants in many-electron quantum
                                  mechanics: Applications of generalized
                                  determinants or matrix functions . . . . 15--42
                D. J. Klein and   
                    W. A. Seitz   Symmetric-group algebraic variational
                                  solutions for Heisenberg models at
                                  finite temperature . . . . . . . . . . . 43--52
                    A. Bohm and   
                B. Kendrick and   
                  Mark E. Loewe   The Berry phase in molecular physics . . 53--75
                    F. Iachello   Algebraic methods in molecular structure 77--88
                 R. D. Kent and   
             M. Schlesinger and   
                     I. Shavitt   Graphical unitary group approach to
                                  spin--spin interaction . . . . . . . . . 89--103
              Shyi-Long Lee and   
             Yeung-Long Luo and   
             Bruce E. Sagan and   
                  Yeong-Nan Yeh   Eigenvector and eigenvalues of some
                                  special graphs. IV. Multilevel
                                  circulants . . . . . . . . . . . . . . . 105--116
                Xiangzhu Li and   
                   Josef Paldus   Valence bond approach exploiting
                                  Clifford algebra realization of
                                  Rumer--Weyl basis  . . . . . . . . . . . 117--146
               Ruben Pauncz and   
                  Jacob Katriel   Eigenvalues of single-cycle class-sums
                                  in the symmetric group . . . . . . . . . 147--151
         Per E. M. Siegbahn and   
                  Mats Svensson   On the internally contracted
                                  multireference CI method with full
                                  contraction  . . . . . . . . . . . . . . 153--162
                 Paul Busch and   
                     Ernst Ruch   The measure cone: Irreversibility as a
                                  geometrical phenomenon . . . . . . . . . 163--185
             Loudon L. Campbell   Freeon tensor product states and the
                                  unitary group formulation of the
                                  many-electron problem  . . . . . . . . . 187--211
           Per-Olov Löwdin   On rotations as special cases of unitary
                                  transformations with some applications
                                  to the theory of spin  . . . . . . . . . 213--242
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 41, Number 2, January 20, 1992

       Michaël Deleuze and   
            Joseph Delhalle and   
        Jean-Marie André   Application of the Green's function
                                  theory to the calculation of ionization
                                  potentials of model oligomeric systems   243--255
               Elie Younang and   
    Jean-Marie André and   
                Joseph Delhalle   Ab initio calculations of all-trans
                                  octatetraene and eight isoelectronic
                                  conjugated chains: Semiempirical heats
                                  of formation and stabilization energies  257--271
              Akitomo Tachibana   Finite-size dimensional analysis of the
                                  superconducting vibronic interaction . . 273--279
              A. S. Shalabi and   
                M. A. Kamel and   
                     Kh. M. Eid   Ab initio calculations of many-body
                                  energy expansion in Li F$^-$ clusters    281--292
            Simon G. Lister and   
    Christopher A. Reynolds and   
             W. Graham Richards   Theoretical calculation of electrode
                                  potentials: Electron-withdrawing
                                  compounds  . . . . . . . . . . . . . . . 293--310
            B. N. Plakhutin and   
           G. M. Zhidomirov and   
               A. V. Arbuznikov   Vector coupling coefficients for
                                  calculations of transition-metal atoms
                                  and ions by the SCF coupling operator
                                  method . . . . . . . . . . . . . . . . . 311--325
                T. L. Sordo and   
                    J. A. Sordo   On the quality of basis sets . . . . . . 327--337
                Jan Budzi\'nski   Evaluation of two-center, two- and
                                  three-electron integrals involving
                                  correlation factors over Slater-type
                                  orbitals. I. Basic integrals . . . . . . 339--357
            Jan Budzi\'nski and   
          Miros\lawa Firszt and   
            Wies\law Wo\'znicki   Evaluation of two-center, two- and
                                  three-electron integrals involving
                                  correlation factors over Slater-type
                                  orbitals. II. Kinetic and potential
                                  energy integrals and examples of
                                  numerical results  . . . . . . . . . . . 359--370
           Asish K. Chandra and   
          E. J. Padma Malar and   
              Debasis Sen Gupta   Quantum chemical calculation of the
                                  barrier for tunneling of hydrogen in
                                  hydrogen abstraction from methane by
                                  methyl . . . . . . . . . . . . . . . . . 371--379
               Olle Teleman and   
               Anders Wallqvist   Ewald summation retards translational
                                  motion in molecular dynamics simulation
                                  of water . . . . . . . . . . . . . . . . 381--382
         Sreeparna Banerjee and   
                  R. E. Johnson   A molecular dynamics study of ejection
                                  of molecules from a vibrationally
                                  excited ``Track'' in an amorphous solid  383--384
                      Anonymous   Announcement . . . . . . . . . . . . . . 385--385
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 41, Number 3, February 5, 1992

              Martin Jungen and   
                  Karl Kaufmann   The Fix--Heiberger procedure for solving
                                  the generalized Ill-conditioned
                                  symmetric eigenvalue problem . . . . . . 387--397
      Herbert H. H. Homeier and   
              E. Otto Steinborn   Improved Quadrature Methods for the
                                  Fourier Transform of a Two-Center
                                  Product of Exponential-Type Basis
                                  Functions  . . . . . . . . . . . . . . . 399--411
           A. B. Sannigrahi and   
              S. D. Peyerimhoff   Theoretical prediction of ionization
                                  potential, electron affinity, and
                                  electronic spectrum of the S$_2$N
                                  radical  . . . . . . . . . . . . . . . . 413--419
                Safouh Nour and   
            Cherifa Mehadji and   
            Henry Chermette and   
              Jean-Claude Krupa   Quasi-Relativistic MS-X$\alpha$ approach
                                  to the electronic structures of
                                  protactinium halide ions of
                                  [PaX$_8$]$^{4-}$ type  . . . . . . . . . 421--435
         Ermanno Gianinetti and   
                    Ida Vandoni   An optimized orbital transformation able
                                  to reproduce partially prefixed overlaps 437--442
                     Sourav Pal   An open-shell coupled-cluster response
                                  method for static properties . . . . . . 443--452
                  M. Firszt and   
                  W. Wo\'znicki   Modification of the superposition of
                                  correlated configurations method . . . . 453--459
          Akitomo Tachibana and   
           Shigeru Ishikawa and   
             Yoshihiro Asai and   
            Hideki Katagiri and   
                   Tokio Yamabe   A quantum chemical study of interchain
                                  hopping model of negatively charged
                                  solitons in polyacetylene  . . . . . . . 461--474
          Tianxiong Lü and   
          Akitomo Tachibana and   
                   Tokio Yamabe   Molecular dynamic structure and
                                  dimerization of polyacetylene  . . . . . 475--488
              J. B. Krieger and   
                     Yan Li and   
                  G. J. Iafrate   Accurate local spin-polarized exchange
                                  potential: Reconciliation of generalized
                                  Slater and Kohn--Sham methods  . . . . . 489--496
           Ruben E. Venegas and   
         Patricia H. Reggio and   
            James R. Rabinowitz   Computational studies of the
                                  3-Dimensional structure of cyclopenta
                                  polycyclic aromatic hydrocarbons
                                  containing a gulf region . . . . . . . . 497--516
E. A. Guimarães Costa and   
           F. De Brito Mota and   
           A. Ferreira Da Silva   Density of states due to donor-pair
                                  molecules in three- and two-dimensional
                                  semiconductor systems  . . . . . . . . . 517--524
                      Anonymous   Book Review: \booktitleEnergy density
                                  functional theory of many-electron
                                  systems. E. S. Kryachko and E. V. Ludeña,
                                  Kluwer, Dordrecht, 1990. 864 pp;
                                  hardbound, \pounds 155.00  . . . . . . . 525--525
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 41, Number 4, February 20, 1992

          Akitomo Tachibana and   
                 Robert G. Parr   On the redistribution of electrons for
                                  chemical reaction systems  . . . . . . . 527--555
                 Xincai Luo and   
                  Paul G. Mezey   A global characterization and similarity
                                  analysis of two-dimensional potential
                                  energy surfaces  . . . . . . . . . . . . 557--579
             Boris P. Zapol and   
             Vladimir E. Puchin   Localization of electron group functions 581--590
                 Per N. Skancke   Ab initio studies of parts of the
                                  potential surface for the system
                                  C$_3$H$_6$ $+$ HO$_2$  . . . . . . . . . 591--598
         Norberto J. Castellani   Theoretical study of CO adsorption on
                                  the Ni Cu(110) system  . . . . . . . . . 599--611
            Shigeru Arimoto and   
                 George G. Hall   Integral representation of a fundamental
                                  functional for the study of the
                                  zero-point vibrational energy of
                                  hydrocarbons and the total Pi-electron
                                  energy of alternant hydrocarbons . . . . 613--635
                  M. Arbman and   
                  R. Moberg and   
                S. Holmberg and   
             U. I. Wahlgren and   
              H. O. G. Siegbahn   On the relation between core electron
                                  binding energies of ions in solution and
                                  their solvation energies . . . . . . . . 637--651
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 41, Number 5, March 5, 1992

              M. L. Ellzey, Jr.   Normalized irreducible tensorial
                                  matrices and the Wigner--Eckart theorem
                                  for unitary groups: A superposition
                                  Hamiltonian constructed from octahedral
                                  NITM . . . . . . . . . . . . . . . . . . 653--665
                Ivan Gutman and   
                 George G. Hall   Linear depedence of total $\pi$-electron
                                  energy of benzenoid hydrocarbons on
                                  Kekulé structure count  . . . . . . . . . 667--672
                   J. Avery and   
               D. R. Herschbach   Hyperspherical Strumian basis functions  673--686
                   Karl Jug and   
                 Eckhard Fasold   Valence and hypervalence in compounds
                                  with second-row elements . . . . . . . . 687--694
             V. O. Cheranovskii   The application of cyclic spin
                                  permutations to the theory of strongly
                                  correlated electron systems  . . . . . . 695--708
                Ravindra Tewari   Conformational preferences of 6-furfuryl
                                  amino purine and 6-benzyl amino purine   709--718
             A. Lüchow and   
                 H. Kleindienst   A new expansion for $r^{-2}_{12}$  . . . 719--727
               Olav Vahtras and   
           Hans Ågren and   
      Poul Jòrgensen and   
         Hans Jòrgen and   
                 Aa. Jensen and   
                Trygve Helgaker   The second-order energy contribution
                                  from the spin--orbit interaction
                                  operator to the potential energy curve
                                  of Cr$_2$  . . . . . . . . . . . . . . . 729--731
                 R. B. Ross and   
               W. C. Ermler and   
                 C. W. Kern and   
                   R. M. Pitzer   Ab initio studies of the electronic
                                  structure and density of states of
                                  metallic beryllium . . . . . . . . . . . 733--747
               Herbert W. Jones   Löwdin $\alpha$-function, overlap
                                  integral, and computer algebra . . . . . 749--754
                      Anonymous   Book Review: \booktitleComputational
                                  chemical graph theory. Edited by Dennis
                                  H. Rouvray, Nova Science Publishers,
                                  Commack NY, 1990 . . . . . . . . . . . . 755--757
                      Anonymous   Book Review: \booktitleComputational
                                  advances in organic chemistry: Molecular
                                  structure and reactivity. Edited by C.
                                  Ögretir and I. G. Csizmadia, NATO ASI
                                  Series C, Vol, 330 . . . . . . . . . . . 759--761
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 41, Number 6, March 20, 1992

             Ivan Úlehla   On the prüfer transformation in the
                                  H$_2^+$ problem  . . . . . . . . . . . . 763--771
                 Chang-Guo Zhan   Molecular equilibrium geometries and
                                  vibrational frequencies by maximum
                                  overlap symmetry molecular orbital
                                  method . . . . . . . . . . . . . . . . . 773--783
         Shigekazu Kumakura and   
          Satoshi Shiraishi and   
               Masaru Izawa and   
             Mitsuyasu Hanamura   A pair-excitation MCSCF calculation
                                  based on CNDO /INDO approximation I  . . 785--792
              James Anchell and   
            Maciej Gutowski and   
               Jeff Nichols and   
                    Jack Simons   Self-Consistent-Field potential-energy
                                  surfaces for hydrogen atom pairs within
                                  small palladium clusters . . . . . . . . 793--810
                   A. Palma and   
          J. F. Rivas-Silva and   
               J. S. Durand and   
                    L. Sandoval   Algebraic approximation to the
                                  Franck--Condon factors for the Morse
                                  oscillator . . . . . . . . . . . . . . . 811--814
         Lj. Pa\vsa-Toli\'c and   
                 L. Klasinc and   
                  H. Spiegl and   
                 J. V. Knop and   
                  S. P. McGlynn   Ab initio calculations on
                                  5$\alpha$-androstane . . . . . . . . . . 815--827
        Michael E. Clarkson and   
               Huw O. Pritchard   A Laplace transform solution of
                                  Schrödinger's equation using symbolic
                                  algebra  . . . . . . . . . . . . . . . . 829--844
                P. K. Chattaraj   Quantum fluid density functional theory
                                  of helium atom in an intense laser field 845--859
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii


International Journal of Quantum Chemistry
Volume 42, Number 1, April 5, 1992

           Per-Olov Löwdin   International Journal of Quantum
                                  Chemistry --- a journal devoted to
                                  quantum theory and computations in
                                  chemistry, condensed matter physics, and
                                  biology. Editorial --- program and
                                  policies . . . . . . . . . . . . . . . . 1--2
              Jean-Louis Calais   Introduction . . . . . . . . . . . . . . 3--3
                  C. Pisani and   
                  R. Dovesi and   
                     R. Orlando   Near-Hartree--Fock wave functions for
                                  solids: The case of crystalline silicon  5--33
          Jean-Louis Calais and   
                Joseph Delhalle   Exact and approximate Hartree--Fock
                                  calculations for extended metallic
                                  systems  . . . . . . . . . . . . . . . . 35--44
           Kazuyoshi Tanaka and   
           Hiromi Kobayashi and   
               Mayumi Okada and   
           Masahiro Kobashi and   
                   Tokio Yamabe   Electronic-phase transition associated
                                  with instability of the Hartree--Fock
                                  solution of infinite one-dimensional
                                  system . . . . . . . . . . . . . . . . . 45--54
                 Masa-Aki Ozaki   Broken symmetry solutions of the
                                  extended Hubbard model . . . . . . . . . 55--85
                 John Avery and   
                 Frank Antonsen   Iteration of the Schrödinger equation
                                  starting from Hartree--Fock wave
                                  functions  . . . . . . . . . . . . . . . 87--101
                Peter Fulde and   
               Gernot Stollhoff   Correlation energy calculations for
                                  infinite systems . . . . . . . . . . . . 103--134
                  J. Paldus and   
                     P. Piecuch   Electron correlation in one dimension:
                                  Coupled cluster approaches to cyclic
                                  polyene $\pi$-electron models  . . . . . 135--164
              Piotr Piecuch and   
Ji\vrí \vCí\vzek and   
                   Josef Paldus   Behavior of coupled cluster energy in
                                  the strongly correlated limit of the
                                  cyclic polyene model. Comparison with
                                  the exact results  . . . . . . . . . . . 165--191
                       S. Suhai   Structural and electronic properties of
                                  infinite cis and trans polyenes:
                                  Perturbation theory of electron
                                  correlation effects  . . . . . . . . . . 193--216
             Svein Saebò   Strategies for electron correlation
                                  calculations on large molecular systems  217--239
                      Anonymous   Announcement . . . . . . . . . . . . . . 241--241
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 42, Number 2, April 20, 1992

            Roman F. Nalewajski   On geometric concepts in sensitivity
                                  analysis of molecular charge
                                  distribution . . . . . . . . . . . . . . 243--265
    Dariush Habibollahzadeh and   
             Jane S. Murray and   
          Michael Grodzicki and   
         Jorge M. Seminario and   
                 Peter Politzer   C H Bond dissociation of acetylene:
                                  Local density functional calculations    267--272
         Christopher Murray and   
          Stephen C. Racine and   
             Ernest R. Davidson   Calculations on model systems using
                                  quasi-degenerate variational
                                  perturbation theory with an average pair
                                  correction . . . . . . . . . . . . . . . 273--285
            Robert Bukowski and   
         Bogumi\l Jeziorski and   
         Robert Moszy\'nski and   
            W\lodzimierz Ko\los   Bethe logarithm and Lamb shift for the
                                  hydrogen molecular ion . . . . . . . . . 287--319
            A. F. Kovalenko and   
               E. N. Sovyak and   
                  M. F. Holovko   On the quantum properties of adsorbed
                                  particles within the model of a hydrogen
                                  atom near a hard wall  . . . . . . . . . 321--337
                Chengbu Liu and   
               Conghao Deng and   
                 Haiquan Hu and   
                     Beiyan Jin   The properties of $n$-electron wave
                                  functions built up with two kinds of
                                  geminals . . . . . . . . . . . . . . . . 339--347
                 Irene Shim and   
              Karl A. Gingerich   Electronic states and nature of the
                                  chemical bond in the molecule CrC by
                                  all-electron ab initio calculations  . . 349--363
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 42, Number 3, May 5, 1992

                Amary Cesar and   
               Hans Ågren   Calculation of time autocorrelation and
                                  spectral functions using locally
                                  expanded potentials  . . . . . . . . . . 365--401
            Ming-Sheng Tang and   
                   Xiao-Yuan Fu   Theoretical study on the reaction
                                  mechanism of the alcoholysis of
                                  isocyanates  . . . . . . . . . . . . . . 403--409
                R. Custodio and   
                 M. Giordan and   
               N. H. Morgon and   
                  J. D. Goddard   Application of an optimization technique
                                  to the discretized version of the
                                  Griffin--Hill--Wheeler--Hartree--Fock
                                  equations  . . . . . . . . . . . . . . . 411--423
         Tian-xiong Lü and   
          Akitomo Tachibana and   
                   Tokio Yamabe   Vibronic dressed electronic states and
                                  nonadiabatic effects in polyacetylene    425--438
           I. L. Zilberberg and   
              M. J. Filatov and   
               G. M. Zhidomirov   The evaluation of the hybrid one-center
                                  integrals used in the semiempirical
                                  NDDO-type methods for $d$-elements from
                                  spectra  . . . . . . . . . . . . . . . . 439--444
           Dylan Jayatilaka and   
              Nicholas C. Handy   Implications of unitary invariance for
                                  gradient theory  . . . . . . . . . . . . 445--458
                 Xincai Luo and   
          Gustavo A. Arteca and   
                  Paul G. Mezey   Shape similarity and shape stability
                                  along reaction paths: The case of the
                                  PPO $\rightarrow$ OPP isomerization  . . 459--474
             Adolfo Bastida and   
José Zúlñiga and   
          Antonio M. Molina and   
                Alberto Requena   Vibrational self-consistent-field
                                  approximation for triatomic molecules
                                  using hyperspherical modes with
                                  application to H$_2$O  . . . . . . . . . 475--488
                  Jing Kong and   
                     Ji-Min Yan   Investigation on the intermolecular
                                  electrostatic interactions of some polar
                                  molecules with cumulative
                                  potential-derived atomic multipole
                                  method . . . . . . . . . . . . . . . . . 489--499
               Robert Ponec and   
                  Martin Strnad   Electron correlation in pericyclic
                                  reactivity: A similarity approach  . . . 501--508
                Y. Hannachi and   
            J. C. Barthelat and   
                L.-H. Jolly and   
                   B. Silvi and   
                  Y. Bouteiller   Extended Gaussian-type valence basis
                                  sets for calculations involving
                                  nonempirical core pseudopotentials. II.
                                  PS-21 G Basis for Li to Ca and Ga to Kr
                                  atoms  . . . . . . . . . . . . . . . . . 509--521
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 42, Number 4, May 20, 1992

                      Anonymous   Dedication. Enrico Clementi  . . . . . . 523--523
           Per-Olov Löwdin   Introduction . . . . . . . . . . . . . . 525--526
                Enrico Clementi   Curriculum Vitae . . . . . . . . . . . . 527--528
                      Anonymous   Publications List of Enrico Clementi . . 529--546
                Enrico Clementi   Chemistry and computers: On research
                                  aims from my preparatory period until
                                  early 1991 . . . . . . . . . . . . . . . 547--580
                Pavel Hobza and   
        Rudolf Zahradník   An essay on the theory and calculations
                                  of intermolecular interactions . . . . . 581--590
         Eugene S. Kryachko and   
                Toshikatsu Koga   Retrospective outlook on computational
                                  aspects of energy density functional
                                  theory: Explicit and implicit
                                  contributions of Enrico Clementi . . . . 591--626
               Ajaya K. Mohanty   A Dirac--Fock self-consistent field
                                  method for closed-shell molecules
                                  including Breit interaction  . . . . . . 627--662
                      D. Schuch   On the complex relations between
                                  equations describing the dynamics of
                                  wave and particle aspects  . . . . . . . 663--683
           Hans Ågren and   
            Vincenzo Carravetta   The core electron shake phenomenon . . . 685--718
           Per-Olov Löwdin   On Boolean algebra and its importance
                                  for the computer sciences  . . . . . . . 719--726
              Tomaso Poggio and   
                  Luigi Stringa   A project for an intelligent system:
                                  Vision and learning  . . . . . . . . . . 727--739
                 Gerhard Rigoll   Advances in automatic speech recognition
                                  by combining information theory and
                                  neural network algorithms  . . . . . . . 741--750
             Naoki Fujimura and   
                 Osamu Matsuoka   Molecular integrals of Breit interaction
                                  over Laguerre Gaussian-type functions    751--759
      Herbert H. H. Homeier and   
              E. Otto Steinborn   On the Evaluation of Overlap Integrals
                                  with Exponential-type Basis Functions    761--778
               Herbert W. Jones   Semianalytical method for four-center
                                  molecular integrals over Slater-type
                                  orbitals . . . . . . . . . . . . . . . . 779--784
                H. Murakami and   
                  V. Sonnad and   
                    E. Clementi   A three-dimensional finite element
                                  approach towards molecular SCF
                                  computations . . . . . . . . . . . . . . 785--817
         Boris K. Novosadov and   
                Vera V. Zhogina   A method of calculating eigenvectors of
                                  real symmetric tridiagonal matrices in a
                                  hyperspherical space . . . . . . . . . . 819--826
             Robin P. Sagar and   
           Vedene H. Smith, Jr.   On the calculation of Rys polynomials
                                  and quadratures  . . . . . . . . . . . . 827--836
              R. N. Barnett and   
             P. J. Reynolds and   
              W. A. Lester, Jr.   Monte Carlo determination of the
                                  oscillator strength and excited state
                                  lifetime for the Li 2$^2$ S
                                  $\rightarrow$ 2$^2$ P transition . . . . 837--847
   Charlotte Froese Fischer and   
                     W. Guo and   
                        Z. Shen   Spline methods for multiconfiguration
                                  Hartree--Fock calculations . . . . . . . 849--867
         M. Eckert-Maksi\'c and   
             Z. B. Maksi\'c and   
            M. Hodo\vs\vcek and   
                    K. Poljanec   Mills--Nixon effect in heteroanalogs of
                                  cyclopropabenzene  . . . . . . . . . . . 869--877
               V. Malatesta and   
                G. Ranghino and   
                  U. Romano and   
                   P. Allegrini   Photochromic spironaphthoxazines: A
                                  theoretical study  . . . . . . . . . . . 879--887
           Masataka Nagaoka and   
           Yoshishige Okuno and   
               Tokio Yamabe and   
                  Kenichi Fukui   A heuristic potential function for
                                  intramolecular and intrasupermolecular
                                  chemical reactions . . . . . . . . . . . 889--905
               Carlo Petrongolo   Nonadiabatic theory of triatomics:
                                  Formalism for $^1\Pi_u$ /$^1\Phi_g$
                                  interaction, for electronic spin, and
                                  for $^2{\Lambda}$ Renner--Teller effect  907--916
                  S. Roszak and   
               Joyce J. Kaufman   Ab initio calculations of the
                                  ground-state potential energy surface
                                  for the C F bond decomposition in
                                  $n$-fluoropropane within the method for
                                  approximation of the frozen molecular
                                  fragment . . . . . . . . . . . . . . . . 917--928
          Akitomo Tachibana and   
             Hiroyuki Fueno and   
               Iwao Okazaki and   
                   Tokio Yamabe   Dynamic stability of silacarbonyl ylide  929--939
          Jonathan Tennyson and   
             Brian T. Sutcliffe   Dicretization to avoid singularities in
                                  vibration--rotation Hamiltonians: A
                                  bisector embedding for AB$_2$ triatomics 941--952
                Yaoming Xie and   
      Henry F. Schaefer III and   
               Pinchas Aped and   
             Kuohsiang Chen and   
             Norman L. Allinger   The structure of the bitetrahedryl
                                  molecule --- a major shift due to
                                  electron correlation: Effects of
                                  carbonyl substituents, implications for
                                  the structure of coupled
                                  tricyclo[3.1.0.0$^{2,6}$]hexyl, and
                                  extension to cubylcubane . . . . . . . . 953--963
             Alain Veillard and   
         Marie-Madeleine Rohmer   Structure of Mn$_2$ (CO)$_{10}$ and
                                  Mn$_2$ (CO)$_9$: Insights from ab initio
                                  calculations . . . . . . . . . . . . . . 965--976
                  A. Wilkin and   
                  D. R. Salahub   Relativistic corrections in the
                                  LCGTO--local-spin-density method. I.
                                  Atomic bases for transition metals . . . 977--995
              A. K. Bakhshi and   
                       J. Ladik   Electronic structure of
                                  poly(pyrrole--thiophene) copolymers:
                                  Design of polymeric
                                  quasi-one-dimensional superlattices  . . 997--1008
           Benoit Champagne and   
        Jean-Marie André   Determination of ab initio
                                  polarizabilities of polymers:
                                  Application to polyethylene and
                                  polysilane . . . . . . . . . . . . . . . 1009--1024
                 J. S. Faulkner   Development of the quadratic
                                  Korringa--Kohn--Rostoker band theory
                                  method . . . . . . . . . . . . . . . . . 1025--1035
                J. A. Nobel and   
               G. A. Wilson and   
                  S. B. Trickey   Near-equilibrium ordering of the
                                  crystalline phases of atomic hydrogen    1037--1045
                      O. Novaro   Ab initio studies on the Ziegler--Natta
                                  catalytic process  . . . . . . . . . . . 1047--1071
                 Itai Panas and   
                Jan Almlöf   A fragment multipole approach to
                                  long-range Coulomb interactions in
                                  Hartree--Fock calculations on large
                                  systems  . . . . . . . . . . . . . . . . 1073--1089
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 42, Number 5, June 5, 1992

             Sanjukta Gayen and   
               Walter C. Ermler   Ab initio study of K adsorption on a
                                  Ag(100) surface  . . . . . . . . . . . . 1091--1099
               H. Nakatsuji and   
                   Y. Fukunishi   Theoretical study of the hydrogen
                                  chemisorption on a ZnO surface . . . . . 1101--1114
       Gianfranco Pacchioni and   
        Giuseppe Cogliandro and   
                  Paul S. Bagus   Molecular orbital cluster model study of
                                  bonding and vibrations of CO adsorbed on
                                  MgO surface  . . . . . . . . . . . . . . 1115--1139
             J. Seitz-Beywl and   
              M. Poxleitner and   
               M. M. Probst and   
                  K. Heinzinger   On the interaction of ions with a
                                  platinum metal surface . . . . . . . . . 1141--1147
         Per E. M. Siegbahn and   
                   Ulf Wahlgren   A theoretical study of atomic oxygen
                                  chemisorption on the Ni(100) and Ni(111)
                                  surfaces . . . . . . . . . . . . . . . . 1149--1169
                 F. Brug\`e and   
               V. Martorana and   
              S. L. Fornili and   
         M. B. Palma-Vittorelli   A molecular dynamics study of
                                  large-scale reversible aggregation of
                                  anisotropic particles  . . . . . . . . . 1171--1184
                G. Corongiu and   
                    E. Clementi   Comments on the carbon cluster C$_{60}$
                                  and on its complexes with alkaline
                                  elements . . . . . . . . . . . . . . . . 1185--1208
              Giorgina Corongiu   Molecular dynamics simulation for liquid
                                  water using a polarizable and flexible
                                  potential  . . . . . . . . . . . . . . . 1209--1235
                 G. G. Hall and   
                    C. M. Smith   Electrostatic water models . . . . . . . 1237--1250
           Laurence Leherte and   
           Jean-Marie Andre and   
           Eric G. Derouane and   
          Daniel P. Vercauteren   What does zeolitic water look like?:
                                  Modelization by molecular dynamics
                                  simulations  . . . . . . . . . . . . . . 1291--1326
            S. A. Maluendes and   
                      M. Dupuis   Ab initio SCF molecular dynamics:
                                  Exploring the potential energy surface
                                  of small silicon clusters  . . . . . . . 1327--1338
          Yanos Michopoulos and   
                  Bernd M. Rode   Monte Carlo simulation of liquid
                                  hydroxylamine using ab initio
                                  intermolecular potential functions . . . 1339--1351
                Misako Aida and   
          Giorgina Corongiu and   
                Enrico Clementi   Ab initio force field for simulations of
                                  proteins and nucleic acids . . . . . . . 1353--1381
                Lucia Banci and   
              Ivano Bertini and   
          Francesco Capozzi and   
               Claudio Luchinat   The electron--nucleus coupling: A
                                  breakthrough in the investigation of
                                  paramagnetic metalloproteins . . . . . . 1383--1396
         D. K. Bhattacharya and   
                E. Clementi and   
                         W. Xue   Stochastic dynamic simulation of a
                                  protein  . . . . . . . . . . . . . . . . 1397--1408
                D. Boffelli and   
               P. De Santis and   
               A. Palleschi and   
                A. Scipioni and   
                      M. Savino   Theoretical prediction of
                                  sequence-dependent DNA superstructures
                                  and their implications in recognition
                                  mechanisms with proteins . . . . . . . . 1409--1426
                  D. Bulone and   
     M. B. Palma-Vittorelli and   
                    M. U. Palma   Enthalpic and entropic contributions of
                                  water molecules to the functional T
                                  $\rightarrow$ R transition of human
                                  hemoglobin in solution . . . . . . . . . 1427--1437
               Chi-Hao Luan and   
                    Dan W. Urry   Molecular mechanics study of the
                                  $\beta$-spiral conformations of the
                                  Phe$^4$, Tyr$^4$, and Trp$^4$ analogs of
                                  elastomeric
                                  poly(Val$^1$--Pro$^2$--Gly$^3$--Val$^4$--Gly$^5$)  1439--1448
     Vladimír Frecer and   
            Stanislav Miertu\vs   Polarizable continuum model of solvation
                                  for biopolymers  . . . . . . . . . . . . 1449--1468
               D. R. Garmer and   
                      M. Krauss   Cobalt spectroscopy and the structure of
                                  the active site of carbonic anhydrase    1469--1477
                 E. Gratton and   
                   N. Silva and   
                     G. Mei and   
                  N. Rosato and   
                  I. Savini and   
                A. Finazzi-Agro   Fluorescence lifetime distribution of
                                  folded and unfolded proteins . . . . . . 1479--1489
                    Fritz Parak   Inter- and intramolecular motions in
                                  proteins . . . . . . . . . . . . . . . . 1491--1498
               V. I. Poltev and   
            A. V. Teplukhin and   
                 G. G. Malenkov   Computational investigation of the role
                                  of hydration in nucleic acid structure
                                  and function . . . . . . . . . . . . . . 1499--1514
             Piero Procacci and   
               Riccardo Scateni   A general algorithm for computing
                                  Voronoi volumes: Application to the
                                  hydrated crystal of myoglobin  . . . . . 1515--1528
             Harold A. Scheraga   Some approaches to the multiple-minima
                                  problem in the calculation of
                                  polypeptide and protein structures . . . 1529--1536
  László Turi and   
Gábor Náray-Szabó   Computational studies on aspartic
                                  proteases. I. Active-site protonation
                                  and hydration in the substrate-free
                                  crystalline state  . . . . . . . . . . . 1537--1551
         Kurt Wüthrich and   
               Gottfried Otting   Studies of protein hydration in aqueous
                                  solution by high-resolution nuclear
                                  magnetic resonance spectroscopy  . . . . 1553--1561
            Yuichi Yamamoto and   
               Takeshi Noro and   
                     Kimio Ohno   Ab initio CI calculations on free-base
                                  porphin  . . . . . . . . . . . . . . . . 1563--1575
                    M. Dory and   
                 L. Beudels and   
              J. G. Fripiat and   
                J. Delhalle and   
         J. M. André and   
                      M. Dupuis   Ab initio CPHF calculations of the
                                  static polarizability and second
                                  hyperpolarizability of small molecules:
                                  Comparisons between standard and
                                  moderately large basis sets augmented
                                  with diffuse functions . . . . . . . . . 1577--1594
                  F. Meyers and   
            J. L. Brédas   Electronic structure and nonlinear
                                  optical properties of push--pull
                                  conjugated molecules . . . . . . . . . . 1595--1614
                     Ari Aviram   A strategic plan for molecular
                                  electronics  . . . . . . . . . . . . . . 1615--1624
               Zden\vek Slanina   Toward designing molecular-electronics
                                  devices: A potential significance of
                                  highly mobile equilibrium
                                  interconversions . . . . . . . . . . . . 1625--1632
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 42, Number 6, June 20, 1992

            L. V. Ermolaeva and   
             S. G. Vul'fson and   
         V. M. Shostakovsky and   
                  O. M. Nefedov   A quantum chemical study of the
                                  interaction of carbenes with
                                  2-alkenylfurans and thiophenes . . . . . 1633--1639
               S. A. Egorov and   
                N. H. March and   
                  R. Santamaria   Effects of exchange on equilibrium bond
                                  lengths of heavy, almost spherical,
                                  tetrahedral molecules XH$_4$ . . . . . . 1641--1649
    I. László and   
                     L. Udvardi   The electronic transition energies of
                                  four alternative C$_{60}$ molecules  . . 1651--1657
                C. Santhosh and   
                   P. C. Mishra   A theoretical study of the ground-state
                                  potential surface of guanine and its
                                  binding with oxygen and water  . . . . . 1659--1668
            Fateh S. Nandel and   
            Balvinder Singh and   
                     Anil Saran   Conformational structure of the
                                  tetrapeptide
                                  Boc--Aib--Leu--Leu--Aib--OMe--the
                                  central fragment of the nonapeptide
                                  antibiotic leucinostatin A . . . . . . . 1669--1679
            R. Carbó and   
                    B. Calabuig   Molecular quantum similarity measures
                                  and $N$-dimensional representation of
                                  quantum objects. I. Theoretical
                                  foundations  . . . . . . . . . . . . . . 1681--1693
            R. Carbó and   
                    B. Calabuig   Molecular quantum similarity measures
                                  and $N$-dimensional representation of
                                  quantum objects. II. Practical
                                  applications . . . . . . . . . . . . . . 1695--1709
                    A. V. Titov   Matrix elements of the U (2 n)
                                  generators in the spin-orbit basis . . . 1711--1716
                  Zahid H. Khan   A theoretical study of electronic
                                  spectra of radical cations of some
                                  dihydroxynaphthalenes  . . . . . . . . . 1717--1735
                     F. Vinette   Quasispin symmetry for the derivation of
                                  coupled cluster equations for the
                                  Hubbard model of benzene . . . . . . . . 1737--1746
                  X. L. Gao and   
                 J. K. Feng and   
                      C. C. Sun   Effect of conjugated length on the
                                  calculated nonlinear second-order
                                  optical susceptibilities of some organic
                                  molecules  . . . . . . . . . . . . . . . 1747--1758
            Zhongxiang Zhou and   
                 Robert G. Parr   Thomas--Fermi--Dirac models of atoms
                                  constrained by nuclear cusp and
                                  long-range conditions  . . . . . . . . . 1759--1769
                  Leif Eriksson   Book Review: \booktitleOrganic molecules
                                  for nonlinear optics and photonics.
                                  Edited by J. Messier, F. Kajzar, and P.
                                  N. Prasad, NATO ASI Series E, Vol. 194,
                                  Kluwer, Dordrecht, 1991  . . . . . . . . 1771--1772
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii


International Journal of Quantum Chemistry
Volume 43, Number 1, July 5, 1992

                      Anonymous   Announcement from the publisher  . . . . 1--1
           Per-Olov Löwdin   International Journal of Quantum
                                  Chemistry --- a journal devoted to
                                  quantum theory and computations in
                                  chemistry, condensed matter physics, and
                                  biology. Editorial --- program and
                                  policies . . . . . . . . . . . . . . . . 3--4
                    Mark Ratner   Electronic structure studies of
                                  nonlinear optical response in molecules:
                                  An introduction  . . . . . . . . . . . . 5--6
               J. O. Morley and   
                P. Pavlides and   
                        D. Pugh   On the calculation of the
                                  hyperpolarizabilities of organic
                                  molecules by the sum over virtual
                                  excited states method  . . . . . . . . . 7--26
               Carl W. Dirk and   
              Lap-Tak Cheng and   
                  Mark G. Kuzyk   A simplified three-level model
                                  describing the molecular third-order
                                  nonlinear optical susceptibility . . . . 27--36
                 Z. G. Soos and   
        P. C. M. McWilliams and   
                   G. W. Hayden   Exact nonlinear optical coefficients of
                                  quantum cell models with interacting
                                  electrons  . . . . . . . . . . . . . . . 37--60
             David R. Kanis and   
             Tobin J. Marks and   
                 Mark A. Ratner   Calculation of quadratic
                                  hyperpolarizabilities for organic $\pi$
                                  electron chromophores: Molecular
                                  geometry sensitivity of second-order
                                  nonlinear optical response . . . . . . . 61--82
            David M. Bishop and   
                   Janusz Pipin   A dispersion formula for the second
                                  dynamic hyperpolarizability as
                                  exemplified by helium  . . . . . . . . . 83--90
              Julia E. Rice and   
              Nicholas C. Handy   The calculation of frequency-dependent
                                  hyperpolarizabilities including electron
                                  correlation effects  . . . . . . . . . . 91--118
               Hideo Sekino and   
             Rodney J. Bartlett   New algorithm for high-order
                                  Time-Dependent Hartree--Fock theory for
                                  nonlinear optical properties . . . . . . 119--134
       Joseph D. Augspurger and   
            Clifford E. Dykstra   Evolution of polarizabilities and
                                  hyperpolarizabilities with molecular
                                  aggregation: A model study of acetylene
                                  clusters . . . . . . . . . . . . . . . . 135--146
                Bernard Kirtman   Nonlinear optical properties of
                                  conjugated polymers from ab initio
                                  finite oligomer calculations . . . . . . 147--158
                     R. W. Munn   Theory of molecular optoelectronics. IX.
                                  Calculation of $\chi^{(2)}$ from
                                  theoretical hyperpolarizabilities for
                                  DAN  . . . . . . . . . . . . . . . . . . 159--169
                      Anonymous   Guidelines for preparing an electronic
                                  manuscript . . . . . . . . . . . . . . . 171--173
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 43, Number 2, July 15, 1992

            Krystyna Romanowska   The application of the graph-theoretical
                                  method in the QSAR scheme: Possibilities
                                  and limits . . . . . . . . . . . . . . . 175--195
                  David B. Cook   Broken symmetry in the electronic
                                  structure of the ferrocene molecule  . . 197--207
                M. Garcia-Sucre   Complex scaling for subsets of
                                  coordinates and associated virial-type
                                  relations  . . . . . . . . . . . . . . . 209--214
João Bosco P. Da Silva and   
                Mozart N. Ramos   Molecular structure and polarity of the
                                  C$_3$NH carbene  . . . . . . . . . . . . 215--219
           Wolfgang Förner   Formulation of the coupled cluster
                                  theory with localized orbitals in
                                  correlation calculations on polymers . . 221--250
     Svyatoslav V. Katyurin and   
                Oleg B. Glinkin   Variation--iteration method for
                                  one-dimensional two-electron systems . . 251--258
            L. J. Holleboom and   
                 J. G. Snijders   Green's function calculations using
                                  non-Hartree--Fock orbitals . . . . . . . 259--272
        Raffaele Montagnani and   
                Oriano Salvetti   Computation of two-, three-, and
                                  four-center exchange integrals over
                                  Slater basis by means of optimized
                                  Gaussian expansions  . . . . . . . . . . 273--280
          Alessandro Fortunelli   Algebraic formulae of matrix elements
                                  between valence-bond determinants for
                                  periodic systems: The one-band linear
                                  case . . . . . . . . . . . . . . . . . . 281--300
                Chengbu Liu and   
               Conghao Deng and   
                 Beiyan Jin and   
                     Haiquan Hu   Applications of $n$-electron wave
                                  functions built up with two kinds of
                                  geminals . . . . . . . . . . . . . . . . 301--309
                      Anonymous   Announcement . . . . . . . . . . . . . . 311--312
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 43, Number 3, July 20, 1992

    Julio Marañón   Saddle-point expansion in
                                  molecular-orbital theory . . . . . . . . 313--320
               M. G. Vracko and   
                      M. Zaider   A calculation of exciton energies in
                                  periodic systems with helical symmetry:
                                  Application to a hydrogen fluoride chain 321--326
           John David Baker and   
              Michael C. Zerner   Calculation of $^{13}$C-NMR chemical
                                  shift using the intermediate neglect of
                                  differential overlap model . . . . . . . 327--342
                        Ming Li   Study on some metal--metal quadruple
                                  bonds  . . . . . . . . . . . . . . . . . 343--352
        Roman F. Nalewajski and   
                  Janusz Mrozek   Orbitally resolved charge sensitivity
                                  analysis: Basic concepts and relations   353--374
            P. Duane Walker and   
                  Paul G. Mezey   Representation of square-cell
                                  configurations in the complex plane:
                                  Tools for the characterization of
                                  molecular monolayers and cross sections
                                  of molecular surfaces  . . . . . . . . . 375--392
            Michal Svr\vcek and   
     Pavol Ba\vnacký and   
                    Anton Zajac   Nonadiabatic theory of
                                  electron--vibrational coupling: New
                                  basis for microscopic interpretation of
                                  superconductivity  . . . . . . . . . . . 393--414
            Michal Svr\vcek and   
     Pavol Ba\vnacký and   
                    Anton Zajac   Molecular aspects of superconductivity:
                                  The role of the one-particle term at the
                                  gap formation  . . . . . . . . . . . . . 415--423
            Michal Svr\vcek and   
     Pavol Ba\vnacký and   
                    Anton Zajac   Superconductivity--the phenomenon
                                  conditioned by nuclear microflows in
                                  nonadiabatic systems . . . . . . . . . . 425--435
                    Sten Lunell   Book Review: \booktitleRadical ionic
                                  systems: Properties in condensed phases.
                                  Topics in Molecular Organization and
                                  Engineering, Vol. 6. Edited by A. Lund
                                  and M. Shiotani, Kluwer, Dordrecht, 1991 437--437
                      A. Strich   Book Review: \booktitleQuantum
                                  chemistry, 4th ed. By Ira N. Levine,
                                  Prentice-Hall, Englewood Cliffs, NJ,
                                  1991, x + 629 pp. Elementary quantum
                                  chemistry, 2nd ed. By Frank L. Pilar,
                                  McGraw-Hill International Editions, New
                                  York, 1990, xvi + 599 pp . . . . . . . . 439--441
            Roman F. Nalewajski   Normal (decoupled) representation of
                                  electronegativity equalization equations
                                  in a molecule  . . . . . . . . . . . . . 443--443
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 43, Number 4, July 30, 1992

           Hiroto Tachikawa and   
                Sten Lunell and   
    Christer Törnkvist and   
                    Anders Lund   Theoretical study on solvation effects
                                  in chemical reactions: A vibrational
                                  coupling model . . . . . . . . . . . . . 449--461
                  Fiona Sim and   
          Dennis R. Salahub and   
                    Steven Chin   The accurate calculation of dipole
                                  moments and dipole polarizabilities
                                  using Gaussian-based density functional
                                  methods  . . . . . . . . . . . . . . . . 463--479
               A. E. Squire and   
                   R. H. Squire   A gauge symmetric band model of the
                                  Woodward--Hoffmann rules . . . . . . . . 481--510
                   H. Broch and   
                   R. Viani and   
                   D. Vasilescu   Quantum molecular study of sulfur
                                  mustard  . . . . . . . . . . . . . . . . 511--529
                   G. V. Smelov   Calculation of the probabilities for
                                  transitions into the continuous spectrum
                                  by using the L$_2$ basis: A new method
                                  of solving the wave-function
                                  renormalization problem  . . . . . . . . 531--550
            Michal Svr\vcek and   
     Pavol Ba\vnacký and   
                    Anton Zajac   Superconductivity and the effective
                                  electron--electron interaction mechanism
                                  in the light of the configuration
                                  interaction study  . . . . . . . . . . . 551--565
                D. Majumdar and   
        S. P. Bhattacharyya and   
                    D. K. Maity   Local Hammond postulate and a local
                                  model for monitoring reaction paths  . . 567--572
            A. G. Falaleyev and   
             V. A. Andreyev and   
                    V. I. Vovna   Ab initio MO calculations on the
                                  stability of the CF, PF, SF, and MoF
                                  ions with the F $1s$ core hole . . . . . 573--578
                 Anil Kumar and   
        A. K. Bhattacharjee and   
                   P. C. Mishra   Electric-field mapping of some
                                  substituted 3-pyridinecarboxylic acid
                                  cardiotonics and the possible
                                  structure--activity relationships  . . . 579--589
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 43, Number 5, August 5, 1992

             J. B. Lagowski and   
            I. G. Csizmadia and   
                   G. J. Vancso   Polystyrene models. II. Ab initio study
                                  of isobutylbenzene . . . . . . . . . . . 595--623
             Maurice Kibler and   
        Georges-Henri Lamot and   
               Pavel Winternitz   Classical trajectories for two
                                  ring-shaped potentials . . . . . . . . . 625--645
       Jacques-Emile Dubois and   
                  Paul G. Mezey   Relations among functional groups within
                                  a stoichiometry: A nuclear configuration
                                  space approach . . . . . . . . . . . . . 647--658
               M. Ernzerhof and   
               C. M. Marian and   
              S. D. Peyerimhoff   On the calculation of first-order
                                  properties: Expectation value versus
                                  energy derivative approach . . . . . . . 659--668
                 Decai Fang and   
                    Xiaoyuan Fu   Ab initio study on the mechanism of
                                  cycloaddition reaction of ketene with
                                  methylenimine: A new reaction scheme . . 669--676
                  P. F. Zou and   
                 R. F. W. Bader   Variational principle and path integrals
                                  for atoms in molecules . . . . . . . . . 677--699
            Yorihiko Sasaki and   
           Hiroshi Takeuchi and   
           Shigehiro Konaka and   
                   Masao Kimura   Small-angle electron scattering by
                                  formaldehyde and ketene: Effects of
                                  electron correlation and chemical
                                  binding  . . . . . . . . . . . . . . . . 701--712
              Guang-Ju Chen and   
               Au-Chin Tang and   
                   Xiao-Yuan Fu   The rotation--vibration coupling
                                  equations for polyatomic molecules in
                                  internal coordinates . . . . . . . . . . 713--723
                      Anonymous   Announcement . . . . . . . . . . . . . . 725--727
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 43, Number 6, August 10, 1992

            Gerrard Aissing and   
           Hendrik J. Monkhorst   Linear dependence in basis-set
                                  calculations for extended systems  . . . 733--745
          J. F. Rivas-Silva and   
                  G. Campoy and   
                       A. Palma   Improving an algebraic approach to
                                  calculate approximate Franck--Condon
                                  factors of diatomic molecules  . . . . . 747--753
         Christopher Murray and   
             Ernest R. Davidson   Different forms of perturbation theory
                                  for the calculation of the correlation
                                  energy . . . . . . . . . . . . . . . . . 755--768
         Eugene S. Kryachko and   
       Eduardo V. Ludeña   Formulation of $N$- and
                                  $\nu$-representable density functional
                                  theory. V. Exchange-only self-consistent
                                  field  . . . . . . . . . . . . . . . . . 769--782
             Judy L. Ozment and   
            Ann M. Schmiedekamp   Proton affinities of molecules
                                  containing nitrogen and oxygen:
                                  comparing ab initio and semiempirical
                                  results to experiments . . . . . . . . . 783--800
     Á. Vibók and   
                       I. Mayer   A BSSE-free SCF algorithm for
                                  intermolecular interactions. II. Sample
                                  calculations on hydrogen-bonded
                                  complexes  . . . . . . . . . . . . . . . 801--811
          O. A. Ivashkevich and   
              P. N. Gaponik and   
                A. O. Koren and   
                O. N. Bubel and   
                 E. V. Fronchek   Comparative semiempirical calculations
                                  of tetrazole derivatives . . . . . . . . 813--826
               Yu. G. Khait and   
                    A. I. Panin   CASSCF optimization problem for a group
                                  of excited states  . . . . . . . . . . . 827--853
              Ajit Banerjee and   
                  Noah P. Adams   On coordinate transformations in
                                  steepest descent path and stationary
                                  point locations  . . . . . . . . . . . . 855--871
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii


International Journal of Quantum Chemistry
Volume 44, Number 1, August 20, 1992

                 S. G. Christov   The dynamic and the stochastic reaction
                                  rate approaches to nonradiative
                                  processes in condensed media . . . . . . 1--15
        Bernard J. Laurenzi and   
              Donald R. Gaylord   The variation of spectroscopic
                                  properties with numbers of electrons . . 17--43
        V. I. Perevozchikov and   
               I. V. Maslov and   
            A. W. Niukkanen and   
      Herbert H. H. Homeier and   
              E. Otto Steinborn   On the Combination of Two Methods for
                                  the Calculation of Multicenter Integrals
                                  Using STO and $B$ Function Basis Sets    45--57
             H. Kleindienst and   
                    U. De Groot   An accurate lower-bound calculation of
                                  the lowest triplet states of He and its
                                  isoelectronic series . . . . . . . . . . 59--65
            Roman F. Nalewajski   Internal orbitally resolved charge
                                  sensitivity analysis . . . . . . . . . . 67--80
             Nicholas Bodor and   
                  Ming-Ju Huang   Intermolecular interactions of methyl
                                  acetate, $\beta$-propiolactone, ethyl
                                  acetate, and $\gamma$-butyrolactone: An
                                  AM 1 semiempirical study . . . . . . . . 81--89
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 44, Number 2, September 5, 1992

                  Gilda H. Loew   Introduction . . . . . . . . . . . . . . 95--96
                      Anonymous   List of participants ISQBP symposium . . 97--111
             Jane S. Murray and   
         Jorge M. Seminario and   
           Monica C. Concha and   
                 Peter Politzer   An Analysis of Molecular Electrostatic
                                  Potentials Obtained by a Local Density
                                  Functional Approach  . . . . . . . . . . 113--122
                 Chang-Guo Zhan   Maximum Overlap Symmetry Molecular
                                  Orbital Model  . . . . . . . . . . . . . 123--140
          Weilin L. Shelver and   
            Harry Rosenberg and   
             William H. Shelver   Molecular Conformation of Bilirubin from
                                  Semiempirical Molecular Orbital
                                  Calculations . . . . . . . . . . . . . . 141--163
             Patricia H. Reggio   A Search for Properties Which Produce
                                  Discrimination Between Cannabinoid
                                  Psychoactivity and Analgesic Activity    165--179
          Sivaram Hariharan and   
             William H. Shelver   Conformational Studies of (S)Idazoxan
                                  and (S)Methoxyidazoxan Using am7 and pm3
                                  Semiempirical Molecular Orbital Methods  181--202
               Ibon Alkorta and   
                 Hugo O. Villar   Quantum Mechanical Parametrization of a
                                  Conformationally Dependent Hydrophobic
                                  Index  . . . . . . . . . . . . . . . . . 203--218
       Nigel G. J. Richards and   
         Philip B. Williams and   
                Michael S. Tute   Empirical Methods for Computing
                                  Molecular Partition Coefficients: II.
                                  Inclusion of Comformational Flexibility
                                  within Fragment-Based Approaches . . . . 219--233
      Chiara Cometta-Morini and   
                  Gilda H. Loew   Structural and electronic requirements
                                  for binding at the Mu--opioid receptor   235--250
                    Ping Du and   
                  Gilda H. Loew   Role of Axial Ligand in the Electronic
                                  Structure of Model Compound I Complexes  251--261
              Juan J. Perez and   
              Gilda H. Loew and   
                 Hugo O. Villar   Conformational Study of Met-Enkephalin
                                  in Its Zwitterionic Form . . . . . . . . 263--275
               R. S. Judson and   
               M. E. Colvin and   
                 J. C. Meza and   
                  A. Huffer and   
                   D. Gutierrez   Do Intelligent Configuration Search
                                  Techniques Outperform Random Search for
                                  Large Molecules? . . . . . . . . . . . . 277--290
                T. Solmajer and   
                   E. L. Mehler   Modeling Solvent Effects in Molecular
                                  Dynamics Simulations of Proteins . . . . 291--299
        Jerzy Leszczy\'nski and   
            Richard H. Sullivan   Biuret and Its Sulfur Analogs:
                                  Structures and Energies  . . . . . . . . 301--313
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 44, Number 3, September 30, 1992

                 Tao Yuanqi and   
                    Duan Wengui   An Ab Initio Study of Tautomerism
                                  Between Formhydroxamic Acid and
                                  Formhydroximic Acid  . . . . . . . . . . 319--325
             Keerthi Jayasuriya   Substituents Effects in Phospha Alkynes:
                                  a Computational Investigation  . . . . . 327--336
    Padeleimon Karafiloglou and   
  Enrique Sánchez Marcos   Investigating the Possibility of
                                  Simultaneously Finding an Electron-Hole
                                  and an Electron-Pair in a Molecule:
                                  Delocalization Competition of Ionic vs.
                                  Covalent Character, and Related Effects
                                  in Push-Pull Ethylenes . . . . . . . . . 337--362
                Rita Kakkar and   
                    Vibha Walia   Theoretical Study of the Thermal
                                  Unimolecular Rearrangement of
                                  Fluoroethylidenes  . . . . . . . . . . . 363--377
             Maher M. Hamed and   
        Rafie H. Abu-Eittah and   
                Zein Mobark and   
               Mohamed M. Abdou   A Molecular Orbital Treatment of the
                                  Electronic Spectra of Some Tryptamines   379--392
                  V. Kruglevsky   Electronic Hamiltonian of Diatomic
                                  Molecules in the Basis of Coupled
                                  Momenta Eigenfunctions . . . . . . . . . 393--404
      Herbert H. H. Homeier and   
         E. Joachim Weniger and   
              E. Otto Steinborn   Simplified Derivation of a One-Range
                                  Addition Theorem of the Yukawa Potential 405--411
             David Nordfors and   
          Hans Årgren and   
  Hans Jòrgen Aa. Jensen   MCSCF/MCLR Studies of potential energy
                                  surfaces, spectra, and properties of the
                                  X$^1$A$_1$ and a$^3$B$_2$ states of
                                  ozone  . . . . . . . . . . . . . . . . . 413--413
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 44, Number 4, October 15, 1992

                      Anonymous   Michael J. S. Dewar  . . . . . . . . . . 419--419
                      Anonymous   Michael J. S. Dewar  . . . . . . . . . . 419--419
       Per-Olov Löwdin and   
              Michael C. Zerner   Introduction to the Paper Symposium on
                                  Semiempirical Methods in Quantum
                                  Chemistry and Solid-State Theory . . . . 421--422
                      Anonymous   Biographical notes . . . . . . . . . . . 423--425
            Michael J. S. Dewar   The Semiempirical Approach to Chemistry  427--447
                  Z. Havlas and   
                    S. Nick and   
                        H. Bock   \sc MNDO Calculations as a Valuable Tool
                                  for Structure Evaluation of Contact Ion
                                  Pairs  . . . . . . . . . . . . . . . . . 449--467
             Henry S. Rzepa and   
               William A. Wylie   Transition-State Structures for the
                                  Reaction Between Styrene and $t$-Butyl
                                  Cyanoketine: Theoretical Evidence for
                                  Antarafacial Characteristics in a $\pi^2
                                  + \pi^2$ Thermal Cycloaddition . . . . . 469--476
            Anders Hagfeldt and   
              Hans Siegbahn and   
        Sten-Eric Lindquist and   
                    Sten Lunell   Semiempirical calculations of TiO$_2$
                                  (rutile) clusters  . . . . . . . . . . . 477--495
         Nobuyuki Matsuzawa and   
                 David A. Dixon   Semiempirical calculations of
                                  hyperpolarizabilities for extended $\pi$
                                  systems: Polyenes, polyynes, and
                                  polyphenyls  . . . . . . . . . . . . . . 497--515
                   Karl Jug and   
                 Matthias Krack   Consistent parametrization of
                                  semiempirical MO methods . . . . . . . . 517--531
                T. J. Godin and   
               John P. LaFemina   Comparison of MNDO to tight-binding,
                                  total-energy methods for surface atomic
                                  structure determination: Aluminum
                                  phosphide (110)  . . . . . . . . . . . . 533--542
              Craig G. Wall and   
            Eamonn F. Healy and   
                 Marye Anne Fox   Peptide Conformational Analysis Using
                                  the TRIPOS Force Field . . . . . . . . . 543--548
                   C. S. Wu and   
                L. J. Myers and   
                   S. D. Worley   A semiempirical SCF MO study of the
                                  interaction of odorant molecules with a
                                  biological substrate . . . . . . . . . . 549--563
         Michael J. Filatov and   
         Igor L. Zilberberg and   
           George M. Zhidomirov   NDDO /MC : A new semiempirical SCF MO
                                  method for transition metal complexes    565--585
             George P. Ford and   
                    Bingze Wang   Prototropic Changes in Cationic
                                  Base-Pair Adducts. I Guanine Protonation 587--603
             George P. Ford and   
                    Bingze Wang   Prototropic Changes in Cationic
                                  Base-Pair Adducts. II. Guanine
                                  Methylation  . . . . . . . . . . . . . . 605--618
                F. Bockisch and   
                 D. Liotard and   
                J.-C. Rayez and   
                      B. Duguay   Simulated Annealing to Locate Various
                                  Stationary Points in Semiempirical
                                  Methods  . . . . . . . . . . . . . . . . 619--642
          Alfred W. Kanzler and   
              Karl F. Freed and   
            Maurice G. Sheppard   Spin-Independent Three-Body Effective
                                  Valence-Shell Operators: Application to
                                  Molecular Oxygen . . . . . . . . . . . . 643--674
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 44, Number 5, November 5, 1992

            M. C. Shivaglal and   
                   Surjit Singh   Effect of Hydrogen Bonding and
                                  Cooperativity on Stretching Force
                                  Constants of Formamide . . . . . . . . . 679--690
             Larry P. Davis and   
          Larry W. Burggraf and   
                 Mark S. Gordon   Novel Pentacoordinated Bridged Silicon
                                  Anions . . . . . . . . . . . . . . . . . 691--698
           Oscar N. Ventura and   
          María L. Cubas   A Semiempirical Study of the Reaction of
                                  the Hemimercaptal of Methylglyoxal and
                                  Glutathione at the Active Center of
                                  Glyoxalase I . . . . . . . . . . . . . . 699--722
              Daniel A. Liotard   Algorithmic Tools in the Study of
                                  Semiempirical Potential Surfaces . . . . 723--741
Joaquim Delphino Da Motta Neto and   
          Michael C. Zerner and   
    Ricardo Bicca De Alencastro   On the Implications of the Structure of
                                  3$\prime$-Azido-3prime-deoxythymidine
                                  and Related Compounds to Antiviral
                                  Activity . . . . . . . . . . . . . . . . 743--757
              A. B. Pierini and   
              G. L. Borosky and   
              M. T. Baumgartner   An AM1 Study of the Coupling Reaction of
                                  Radicals with the Acetone Enolate Ion
                                  and Some Related Nucleophiles  . . . . . 759--772
                  Yuh-Jy Lu and   
                  Shyi-Long Lee   Semiempirical Calculations of Molecular
                                  Polarizabilities and
                                  Hyperpolarizabilities of Polycyclic
                                  Aromatic Compounds . . . . . . . . . . . 773--784
                  Paul M. Lahti   A Semiempirical Investigation of
                                  Interelectronic Exchange Coupling in
                                  Bisected Poly(1,4-phenylene) Polycation
                                  Model Systems  . . . . . . . . . . . . . 785--794
             Nicholas Bodor and   
                  Laszlo Prokai   Intermediates of the Borane Reduction of
                                  Some Imidazolidines: An am1 Study  . . . 795--805
               Walter Thiel and   
           Alexander A. Voityuk   Extension of MNDO to $d$ Orbitals:
                                  Parameters and Results for the Halogens  807--829
                  S. Roszak and   
                  J. Lipi\'nski   The Modified All-Valence INDO Method
                                  with the Inclusion of Spin-Orbit
                                  Coupling . . . . . . . . . . . . . . . . 831--837
               Manuel Braga and   
                   Sven Larsson   Calculation of the Long-Range Coupling
                                  Between Electrons in Lone Pairs and
                                  Double Bonds Using Semiempirical and Ab
                                  Initio Methods . . . . . . . . . . . . . 839--851
                   V. Jahns and   
         S. Köstlmeier and   
                 M. Kotzian and   
             N. Röusch and   
                   P. L. Watson   On the Agostic Interaction in Lanthanide
                                  Phenylene Complexes: An INDO Study of
                                  [(Cp$^*$over$_2$M)$_2$C$_6$H$_4$](M =
                                  Sc, Lu) Employing an Energy-Partitioning
                                  Analysis . . . . . . . . . . . . . . . . 853--867
           J. J. Dannenberg and   
                   E. M. Evleth   A Critical Examination of H-Bonding
                                  Interactions Calculated Using the am1
                                  Molecular Orbital Method . . . . . . . . 869--885
                Miquel Sola and   
             Merce Balcells and   
               Miquel Duran and   
              Agusti Lledos and   
                   Juan Bertran   Valence-Bond Calculations on ZnO and HgO
                                  Using Integrals Computed through the
                                  Semiempirical am1 Method . . . . . . . . 887--895
             V. V. Vasilyev and   
             A. A. Bliznyuk and   
                  A. A. Voityuk   A Combined Quantum Chemical/Molecular
                                  Mechanical Study of Hydrogen-Bonded
                                  Systems  . . . . . . . . . . . . . . . . 897--930
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 44, Number 6, December 5, 1992

            A. Yu. Sadykova and   
             A. S. Saykaeva and   
            A. V. Kostochko and   
               A. N. Glebov and   
                V. G. Moozyukov   Magnetic Susceptibility of Some
                                  Derivatives of Cellulose and Their
                                  Mixtures: Theory and Experiment  . . . . 935--947
             Shoji Yamamoto and   
                 Masa-Aki Ozaki   Broken Symmetry Solutions of the
                                  Two-Dimensional Extended Hubbard Model
                                  and Their Instability Conditions . . . . 949--983
            Ajit J. Thakkar and   
            Toshikatsu Koga and   
          Hisashi Matsuyama and   
              Edet F. Archibong   Constrained Self-Consistent-Field Wave
                                  Functions with Improved Long-Range
                                  Behavior . . . . . . . . . . . . . . . . 985--995
                      P. F. Zou   A Regional Embedding Method  . . . . . . 997--1013
                 T. L. Chen and   
                      J. Ji and   
                 S. X. Xiao and   
                  T. X. Cai and   
                      G. S. Yan   The electronic structure of Keggin anion
                                  (PW$_{12}$O$_{40}$)$^{3-}$ and catalytic
                                  properties . . . . . . . . . . . . . . . 1015--1025
              J. Korchowiec and   
               R. F. Nalewajski   Group Electronegativity and Fukui
                                  Function Studies of the Substituent
                                  Effects in Aromatic and Inorganic
                                  Systems  . . . . . . . . . . . . . . . . 1027--1040
                  J. Samuel and   
                      K. D. Sen   Static Polarizabilities for the
                                  Ne-Isoelectronic Series Using
                                  Harbola--Sahni Potential . . . . . . . . 1041--1044
          Benny J. Mogensen and   
                   Sten Rettrup   Average Virtual Orbitals in
                                  Configuration Interaction Studies with
                                  Application to the Low-Lying Singlet
                                  States of the Carbon Monoxide and
                                  Acetone Molecules  . . . . . . . . . . . 1045--1056
         Magdolna Hargittai and   
        István Hargittai   Experimental and Computed Bond Lengths:
                                  The Importance of Their Differences  . . 1057--1067
          Poul Jòrgensen   Book Review: \booktitleReview of
                                  algebraic and diagrammatic methods in
                                  many-fermion theory. By Frank E. Harris,
                                  Hendrik J. Monkhorst, and David L.
                                  Freeman, Oxford University Press, Inc.,
                                  New York, 1992 . . . . . . . . . . . . . 1069--1069
                      Anonymous   Announcement . . . . . . . . . . . . . . 1071--1073
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 44, Number S19, March 14--21, 1992

                 Linda Wong and   
                 George R. Pack   Molecular orbital studies of the
                                  hydrolysis reactions of benzo[a]pyrene
                                  diol epoxides  . . . . . . . . . . . . . 1--14
              Michael Ramek and   
            Vincent K. W. Cheng   On the role of polarization functions in
                                  SCF calculations of glycine and related
                                  systems with intramolecular hydrogen
                                  bonding  . . . . . . . . . . . . . . . . 15--26
                     Min Yu and   
                 Qing Jiang and   
             Pierre R. LeBreton   Configuration interaction effects on
                                  He(I) photoelectron spectra of
                                  nucleotide bases: Evidence for valence
                                  electron hole-mixing in
                                  1,9-dimethylguanine  . . . . . . . . . . 27--41
            Jerzy Leszczy\'nski   Are the amino groups in the nucleic acid
                                  bases coplanar with the molecular rings?
                                  Ab initio HF /6-31 G* and MP 2/6-31 G*
                                  studies  . . . . . . . . . . . . . . . . 43--55
                Tore Brinck and   
             Jane S. Murray and   
                 Peter Politzer   Surface electrostatic potentials of
                                  halogenated methanes as indicators of
                                  directional intermolecular interactions  57--64
       Nigel G. J. Richards and   
                  Marshall Cory   Computational methods in the design of
                                  photocaged compounds. I. Spectroscopic
                                  calculations upon substituted
                                  isochromenes . . . . . . . . . . . . . . 65--76
                   Emil Pop and   
              Ming-Ju Huang and   
         Marcus E. Brewster and   
                 Nicholas Bodor   A theoretical study of the hydrolysis of
                                  some sterically hindered phenolic esters 77--85
            Jack R. Collins and   
                  Gilda H. Loew   Comparison of computational models for
                                  simulating heme proteins: A study of
                                  cytochrome C peroxidase  . . . . . . . . 87--107
              Xiaofeng Duan and   
                 Steve Scheiner   Modeling of coupled proton transfers by
                                  analytic functions . . . . . . . . . . . 109--124
                 Michael Conrad   Quantum molecular computing: The
                                  self-assembly model  . . . . . . . . . . 125--143
             Darrin M. York and   
                 Tom Darden and   
         David Deerfield II and   
                Lee G. Pedersen   The interaction of Na(I), Ca(II), and
                                  Mg(II) metal ions with duplex DNA: A
                                  theoretical modeling study . . . . . . . 145--166
                    Rocio Palma   Energy transfer along $\alpha$-helical
                                  proteins . . . . . . . . . . . . . . . . 167--177
              James W. King and   
               Ronald J. Kassel   Molecular transform quantization of
                                  enzyme surface probes  . . . . . . . . . 179--185
                V. E. Khutorsky   Structure--activity relationships of ion
                                  transport compounds  . . . . . . . . . . 187--196
                   D. Timms and   
            A. J. Wilkinson and   
                D. R. Kelly and   
             K. J. Broadley and   
                   R. H. Davies   Interactions of Tyr$^{377}$ in a
                                  ligand-activation model of signal
                                  transmission through $\beta_1$
                                  -adrenoceptor $\alpha$-helices . . . . . 197--215
         István Lukovits   Correlation between components of the
                                  Wiener index and partition coefficients
                                  of hydrocarbons  . . . . . . . . . . . . 217--223
Joaquim Delphino Da Motta Neto and   
     Michael Charles Zerner and   
    Ricardo Bicca De Alencastro   A possible mechanism of molecular
                                  recognition for the reverse
                                  transcriptase of HIV-1 . . . . . . . . . 225--253
              Saul G. Jacchieri   An examination of the basic hypothesis
                                  of Zimm--Bragg theory based on energy
                                  distributions of peptide chains  . . . . 255--272
           Per-Olov Löwdin   International journal of quantum
                                  chemistry --- a journal devoted to
                                  quantum theory and computations in
                                  chemistry, condensed matter physics, and
                                  biology  . . . . . . . . . . . . . . . . v--vi
            N. Y. Öhrn and   
                J. R. Sabin and   
                   M. C. Zerner   Introduction . . . . . . . . . . . . . . vii--vii
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmi
                      Anonymous   1992 Sanibel Symposia list of
                                  participants . . . . . . . . . . . . . . ix--xxiv

International Journal of Quantum Chemistry
Volume 44, Number S26, March 14--21, 1992

                    J. V. Ortiz   Total energies and energy gradients in
                                  electron propagator theory . . . . . . . 1--11
                   B. T. Pickup   The perturbed electron propagator
                                  approach to molecular response
                                  properties . . . . . . . . . . . . . . . 13--30
                 M. Deleuze and   
                P. Horeczky and   
                J. Delhalle and   
                   B. T. Pickup   Second-order Green's function
                                  simulations of the valence XPS spectra
                                  of unsaturated hydrocarbons  . . . . . . 31--53
             Marcel Nooijen and   
               Jaap G. Snijders   Coupled cluster approach to the
                                  single-particle Green's function . . . . 55--83
     Péter G. Szalay and   
             Rodney J. Bartlett   Alternative ansätze in coupled-cluster
                                  theory. IV. Comparison for the two
                                  electron problem and the role of
                                  exclusion principle violating (EPV)
                                  terms  . . . . . . . . . . . . . . . . . 85--106
     Stanislaw A. Kucharski and   
             Rodney J. Bartlett   Coupled-cluster method for an incomplete
                                  model space  . . . . . . . . . . . . . . 107--115
  Francisco M. Fernández   Moment-method perturbation theory for
                                  the hydrogen atom in parallel electric
                                  and magnetic fields and in inhomogeneous
                                  electric fields  . . . . . . . . . . . . 117--126
              Yasuyuki Ishikawa   Relativistic many-body perturbation
                                  theory using the discrete basis
                                  expansion method: Analysis of
                                  relativistic pair correlation energies
                                  of the Xe atom . . . . . . . . . . . . . 127--135
              Oktay Sinano\uglu   Nonorthogonality and the MO energy level
                                  patterns of molecules deduced directly
                                  from structural formulas by the new VIF
                                  method as compared with machine
                                  computations . . . . . . . . . . . . . . 137--151
José Récamier A. and   
Rocío Jáuregui R.   Energy levels for a quartic oscillator
                                  using algebraic techniques . . . . . . . 153--160
                   Ruben Pauncz   Studies in the paired orbital method.
                                  IV. Orthogonal transformations in the
                                  virtual space  . . . . . . . . . . . . . 161--169
                 J. Morales and   
                 G. Arreaga and   
         J. J. Peñta and   
        J. López-Bonilla   Alternative approach to the
                                  factorization method . . . . . . . . . . 171--179
          Everett G. Larson and   
               Mingsheng Li and   
                  Guy C. Larson   Some comments on the electrostatic
                                  potential of a molecule  . . . . . . . . 181--205
         M. García-Sucre   Complex regional virial relations in
                                  molecules  . . . . . . . . . . . . . . . 207--211
            S. A. Alexander and   
             R. L. Coldwell and   
            Gerrard Aissing and   
                 Art J. Thakkar   Calculating atomic and molecular
                                  properties using variational Monte Carlo
                                  methods  . . . . . . . . . . . . . . . . 213--227
               John D. Head and   
                 Susil J. Silva   Localization of wavefunctions from
                                  extended systems using orbital
                                  occupation numbers . . . . . . . . . . . 229--241
           H. Bernhard Schlegel   A comparison of geometry optimization
                                  with internal, Cartesian, and mixed
                                  coordinates  . . . . . . . . . . . . . . 243--252
            Roman F. Nalewajski   Chemical potential
                                  (electronegativity)-related quantities
                                  in a model multilevel system . . . . . . 253--264
           Herbert W. Jones and   
              Babak Etemadi and   
              Franklin B. Brown   Restricted basis functions for H with
                                  use of overlap integrals of Slater-type
                                  orbitals . . . . . . . . . . . . . . . . 265--270
                   M. Urban and   
         Rodney J. Bartlett and   
                S. A. Alexander   Basis set quantum chemistry and quantum
                                  Monte Carlo: Selected atomic and
                                  molecular results  . . . . . . . . . . . 271--290
            Ajit J. Thakkar and   
                Toshikatsu Koga   Analytic approximations to the momentum
                                  moments of neutral atoms . . . . . . . . 291--298
                Mark J. Hagmann   Quantum tunneling times: A new solution
                                  compared to 12 other methods . . . . . . 299--309
         Reinaldo O. Vianna and   
Rogério Custódio and   
       Hélio Chacham and   
    José Rachid Mohallem   Reliable Hellmann--Feynman forces for
                                  nuclei-centered GTO basis of standard
                                  size . . . . . . . . . . . . . . . . . . 311--318
           Peter M. W. Gill and   
           Benny G. Johnson and   
              John A. Pople and   
              Michael J. Frisch   An investigation of the performance of a
                                  hybrid of Hartree--Fock and density
                                  functional theory  . . . . . . . . . . . 319--331
             Marlina Slamet and   
                   Viraht Sahni   The gradient expansion approximation for
                                  exchange: A physical perspective . . . . 333--345
             M. D. Glossman and   
                   A. Rubio and   
        L. C. Balbás and   
                   J. A. Alonso   Nonlocal exchange and kinetic-energy
                                  density functionals for electronic
                                  systems  . . . . . . . . . . . . . . . . 347--358
                Mark Rasolt and   
                 G. Vignale and   
                      F. Perrot   Current density functional theory in a
                                  continuum and lattice Lagrangians:
                                  Application to spontaneously broken
                                  chiral ground states . . . . . . . . . . 359--370
                  P. Csavinszky   Precision in the numerical integration
                                  of the Thomas--Fermi--Dirac
                                  kinetic-energy and exchange-energy
                                  functionals using a modeled electron
                                  density  . . . . . . . . . . . . . . . . 371--375
                    N. H. March   Electron density theory in extreme
                                  homogeneous and heterogeneous
                                  environments and in intense external
                                  fields . . . . . . . . . . . . . . . . . 377--391
              Ewa Broclawik and   
              Dennis R. Salahub   Quintet electronic states of MoO:
                                  Gaussian density functional calculations 393--399
                  D. Horvat and   
                 A. Graovac and   
             D. Plav\vsi\'c and   
            N. Trinajsti\'c and   
                     M. Strunje   On the intercorrelation of topological
                                  indices in benzenoid hydrocarbons  . . . 401--408
              Joanna Sadlej and   
              W. Daniel Edwards   Correlated ab initio geometry and
                                  vibrational spectra of imidazole and its
                                  different forms  . . . . . . . . . . . . 409--420
Józef S. Kwiatkowski and   
            Jerzy Leszczy\'nski   Ab initio post-Hartree--Fock studies on
                                  molecular structure and vibrational IR
                                  spectrum of formaldehyde . . . . . . . . 421--426
                  Ming-Ju Huang   Vibrational calculations on water with
                                  improved force fields  . . . . . . . . . 427--434
              J. Broeckhove and   
                   B. Feyen and   
                  P. Van Leuven   Multiphoton absorption in anharmonic
                                  systems  . . . . . . . . . . . . . . . . 435--441
               T. Pasinszki and   
             T. Veszpr\`emi and   
                 M. Feh\`er and   
                B. Kovac\'s and   
                 L. Klasinc and   
                  S. P. Mcglynn   The photoelectron spectra of methyl
                                  pseudohalides  . . . . . . . . . . . . . 443--453
            C. Lavín and   
                  I. Martin and   
                  M. J. Vallejo   Study of the diffuse spectral series of
                                  boron-like atomic systems  . . . . . . . 455--464
                  I. Martin and   
            C. Lavín and   
                  C. Barrientos   Fine-structure oscillator strengths for
                                  excited-state transitions in Cu-like
                                  ions . . . . . . . . . . . . . . . . . . 465--474
                  Jenwei Yu and   
           John David Baker and   
              Michael C. Zerner   On the calculation of oscillator
                                  strength for electronic transitions
                                  using ``effective core'' methods . . . . 475--486
           William A. Parkinson   A comparison of dipole polarizability
                                  obtained from linear and quadratic
                                  response functions . . . . . . . . . . . 487--495
         Jorge M. Seminario and   
                 Peter Politzer   Gaussian-2 and density functional
                                  studies of H$_2$NNO$_2$ dissociation,
                                  inversion, and isomerization . . . . . . 497--504
             Michaela Flock and   
                  Michael Ramek   Ab-initio SCF investigation of glycolic
                                  acid . . . . . . . . . . . . . . . . . . 505--515
                       K. Hirao   Multireference Mòller--Plesset
                                  perturbation treatment of potential
                                  energy curve of N$_2$  . . . . . . . . . 517--526
              Janet E. Del Bene   Hydrogen bonding: Methodology and
                                  applications to complexes of HF and HCl
                                  with HCN and CH$_3$CN  . . . . . . . . . 527--541
            E. A. Boudreaux and   
                  E. Baxter and   
                        K. Chin   SC--MEH--CI calculations on the (NH$_4$)
                                  4CuCl$_6$ (D$_{2h}$) cluster in
                                  (NH$_4$)$_2$CuCl$_4$ . . . . . . . . . . 543--550
                 Thomas Fox and   
            Manfred Kotzian and   
                   Notker Rosch   On the electronic structure of
                                  barrelene-based rigid organic
                                  donor-acceptor systems. An INDO model
                                  study including solvent effects  . . . . 551--561
                M. Maloteau and   
               D. H. Mosley and   
                J. M. Andre and   
                J. Delhalle and   
                   B. T. Pickup   Attempts to calculate the electron
                                  affinity of acrylonitrile  . . . . . . . 563--573
                  S. Lunell and   
                 L. A. Eriksson   Isotope substitution effects on
                                  preferred conformations of some
                                  hydrocarbon radical cations  . . . . . . 575--585
       Guillermina L. Estiu and   
              Michael C. Zerner   Studies on CO bonding to Rh clusters
                                  using an intermediate neglect of
                                  differential overlap theory to model
                                  heterogeneous catalytic reactions  . . . 587--604
             Lutz Ackermann and   
          Notker Rösch and   
            Brett I. Dunlap and   
           Gianfranco Pacchioni   Electronic and magnetic properties of
                                  organometallic clusters: From the
                                  molecular to the metallic state  . . . . 605--619
                 E. E. Mola and   
              J. L. Vicente and   
                        L. Blum   Orientational ordering of adsorbed
                                  monolayers . . . . . . . . . . . . . . . 621--632
                 J. C. Boettger   Calculations of thickness dependencies
                                  in the properties of ultra-thin films    633--642
                 Inder P. Batra   Application of thin films method in the
                                  study of alkali--semiconductor
                                  interaction  . . . . . . . . . . . . . . 643--655
                   Erik Engdahl   Extreme sensitivity of corrugation
                                  strength on diffraction resonance
                                  line-shapes for the gas--surface system
                                  He (21 meV)/Cu (115) . . . . . . . . . . 657--665
                  A. Fazzio and   
     C. R. Martins Da Cunha and   
                      S. Canuto   Electronic and structural properties of
                                  N and N$_2$ in type-IV semiconductors    667--672
          A. C. Lewandowski and   
                   T. M. Wilson   Ab initio SCF calculations on Mn-related
                                  defects in CaF$_2$ . . . . . . . . . . . 673--686
             T. S. Marshall and   
                   T. M. Wilson   Ab initio factorized LCAO calculations
                                  of the electronic band structure of
                                  ZnSe, ZnS, and the
                                  (ZnSe)$_1$\bond(ZnS)$_1$ strained-layer
                                  superlattice . . . . . . . . . . . . . . 687--701
               T. M. Wilson and   
                    E. E. Lafon   Ab initio factorized LCAO calculation of
                                  the electronic structure of
                                  $\alpha$-SiO$_2$ . . . . . . . . . . . . 703--716
                 Jan Linderberg   Finite elements and partial waves in
                                  scattering calculations  . . . . . . . . 717--724
              Hiroshi Nakatsuji   Theoretical model studies for
                                  surface-molecule interacting systems . . 725--736
                 G. Parlant and   
                  D. R. Yarkony   An adiabatic state approach to
                                  electronically nonadiabatic wave packet
                                  dynamics . . . . . . . . . . . . . . . . 737--749
        Fernando Mendizabal and   
        Renato R. Contreras and   
                 Arie J. Aizman   Introduction of external field effects
                                  in the frontier molecular orbital theory
                                  of chemical reactivity . . . . . . . . . 751--760
           Gloria E. Moyano and   
      José L. Villaveces   A fibered space approach to chemical
                                  reaction mechanisms  . . . . . . . . . . 761--771
                       I. Mayer   On the additivity and interference of
                                  interactions . . . . . . . . . . . . . . 773--779
J. M. Martínez-Magadán and   
A. Ramírez-Solís and   
                      O. Novaro   Theoretical study of the interaction of
                                  Ga. Ga$^+$, and Ga$^{2+}$ with the
                                  hydrogen molecule  . . . . . . . . . . . 781--791
              Thomas R. Cundari   The activation and elimination of H$_2$
                                  by Zr complexes  . . . . . . . . . . . . 793--806
             J. L. Esquivel and   
               D. Balmaceda and   
             J. F. Mata-Segreda   Solvation effect on the tunneling rates
                                  of proton transfer . . . . . . . . . . . 807--815
                  Karl Luth and   
                 Steve Scheiner   Calculation of barriers to proton
                                  transfer using a variety of electron
                                  correlation methods  . . . . . . . . . . 817--835
              A. G. Eguiluz and   
                J. J. Deisz and   
          M. Heinrichsmeier and   
                 A. Fleszar and   
                       W. Hanke   Towards a first-principles
                                  implementation of density-functional
                                  theory at a metal surface  . . . . . . . 837--852
             Nicholas Bodor and   
              Ming-Ju Huang and   
                    Alan Harget   Neural network studies. 4. An extended
                                  study of the aqueous solubility of
                                  organic compounds  . . . . . . . . . . . 853--867
             Zhengming Wang and   
                   Yong Yan and   
               Hongbin Zhan and   
           John C. Morrison and   
                  Peter Winkler   On the stability of H$^-$ in plasmas . . 869--877
            John F. Stanton and   
          Jürgen Gauss and   
              John D. Watts and   
       Walter J. Lauderdale and   
             Rodney J. Bartlett   The ACES II program system . . . . . . . 879--894
              H. Harvey Michels   Memorial session in honor of Arnold Karo xxvii--xxvii
                      Anonymous   Introduction . . . . . . . . . . . . . . ix--x
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmi
                      Anonymous   1992 Sanibel Symposia list of
                                  participants . . . . . . . . . . . . . . xi--xxvi


International Journal of Quantum Chemistry
Volume 45, Number 1, 1993

           Per-Olov Löwdin   International Journal of Quantum
                                  Chemistry --- a journal devoted to
                                  quantum theory and computations in
                                  chemistry, condensed matter physics, and
                                  biology. Editorial --- program and
                                  policies . . . . . . . . . . . . . . . . 1--2
                  Yanxin Li and   
                Xialan Dong and   
                     Shoufu Pan   Computation of Auxiliary Functions in
                                  STO Molecular Integrals up to Arbitrary
                                  Accuracy. I. Evaluation of Incomplete
                                  Gamma Function E$_n$(X) by Forward
                                  Recursion  . . . . . . . . . . . . . . . 3--14
    Dariush Habibollahzadeh and   
             Jane S. Murray and   
            M. Edward Grice and   
                 Peter Politzer   X-NO$_2$ Rotational Energy Barriers:
                                  Local Density Functional Calculations    15--20
               Herbert W. Jones   Benchmark values for two-center Coulomb
                                  integrals over Slater-type orbitals  . . 21--30
                Harrell Sellers   The C$^2$-DIIS Convergence Acceleration
                                  Algorithm  . . . . . . . . . . . . . . . 31--41
                 A. T. Lino and   
                 N. Meskini and   
             H. W. L. Alves and   
                        K. Kunc   TO$(\Gamma)$ Phonons in GaAs Under
                                  Uniaxial Strain  . . . . . . . . . . . . 43--49
                  Z.-L. Cai and   
                 Y.-F. Wang and   
                     H.-M. Xiao   An Initio Study of Low-Lying Electronic
                                  States of the FNO$_2$ Molecule . . . . . 51--57
               Bernd Hartke and   
          Douglas A. Gibson and   
                Emily A. Carter   Multiple Time Scale Hartree--Fock
                                  Molecular Dynamics . . . . . . . . . . . 59--70
                    A. V. Titov   Variational Principle for Transition
                                  Matrix . . . . . . . . . . . . . . . . . 71--85
             H. Kleindienst and   
                 A. Lüchow   Hylleraas--CI with linked correlation
                                  terms  . . . . . . . . . . . . . . . . . 87--95
           Hiroyuki Shinoda and   
              Michio Sayama and   
              Masa-Aki Mori and   
                 Hiroshi Kozuka   AM1 Calculation of Hydration to Aldehyde
                                  Group in Nitro-Substituted Benzaldehydes 97--104
                 D. Brzeska and   
                   S. Olszewski   Closure Property for Free Electrons  . . 105--114
                      Anonymous   Announcement . . . . . . . . . . . . . . 115--117
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 45, Number 2, 1993

            Xiao-Chuan Wang and   
           Julio C. Facelli and   
                    Jack Simons   Ab initio study of the internal rotation
                                  barrier of formamide and the
                                  formamide--H$_2$O complex  . . . . . . . 123--132
         Richard G. A. Bone and   
             Péter Pulay   Half-projected Hartree--Fock natural
                                  orbitals for defining CAS -- SCF active
                                  spaces . . . . . . . . . . . . . . . . . 133--166
                 George G. Hall   Some solutions in the graph theory of
                                  alternant benzenoids . . . . . . . . . . 167--176
              Paul G. Mezey and   
                   Jean Maruani   The fundamental syntopy of
                                  quasi-symmetric systems: Geometric
                                  criteria and the underlying syntopy of a
                                  nuclear configuration space  . . . . . . 177--187
             R. F. W. Bader and   
              P. L. A. Popelier   Atomic theorems  . . . . . . . . . . . . 189--207
             Maurice Kibler and   
             Corrado Campigotto   Classical and quantum study of a
                                  generalized Kepler--Coulomb system . . . 209--224
                 Jan Linderberg   Book Review: \booktitleIcons and
                                  symmetries. By Simon Altmann, Oxford
                                  University Press, Oxford, 1992 . . . . . 225--225
                  Hans Karlsson   Book Review: \booktitleQuantum
                                  chaos--quantum measurement. Proceedings
                                  of the NATO Advanced Research Workshop
                                  on Quantum Chaos --- Theory And
                                  Experiment, Copenhagen, Denmark, May
                                  28--June 1, 1991. Edited by P.
                                  Cvitanovi\'c, I. Percival, and A.
                                  Wirzba, Kluwer Academic Publishers,
                                  Dordrecht, 1992  . . . . . . . . . . . . 227--227
                      Anonymous   Announcement . . . . . . . . . . . . . . 229--230
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 45, Number 3, 1993

                  Dieter Schuch   On the Applicability of a Nonlinear
                                  Schrödinger Equation to the Determination
                                  of Rate Constants in Kramers' Theory of
                                  Chemical Reactions . . . . . . . . . . . 235--250
              A. K. Chandra and   
               K. Bhattacharyya   Perturbation Expansions, Symanzik
                                  Scaling, and Padé-Type Approximants: The
                                  Anharmonic Oscillator Problem  . . . . . 251--262
           John E. Harriman and   
                 Mark E. Casida   Husimi representation for stationary
                                  states . . . . . . . . . . . . . . . . . 263--294
                      Z.-L. Cai   The MRSDCI Studies of Four Low-Lying
                                  Electronic States of the BF$_2$ Radical  295--301
                 G. G. Hall and   
                     S. Arimoto   Eigenvalue Distributions and Asymptotic
                                  Lines of the Energy in Alternant
                                  Hydrocarbons . . . . . . . . . . . . . . 303--328
                      Anonymous   Guidelines for Preparing an Electronic
                                  Manuscript . . . . . . . . . . . . . . . 329
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 45, Number 4, 1993

             M. D. Glossman and   
                   A. Rubio and   
       L. C. Balbáas and   
               J. A. Alonso and   
                    L. I. Serra   Nonlocal approximation to the exchange
                                  and kinetic energy functionals:
                                  Application to metallic clusters . . . . 333--347
            David M. Bishop and   
                   Janusz Pipin   Dipole, Quadrupole, Octupole, and
                                  Dipole-Octupole Polarizabilities at Real
                                  and Imaginary Frequencies for H, He, and
                                  H$_2$ and the Dispersion-Energy
                                  Coefficients for Interactions Between
                                  Them . . . . . . . . . . . . . . . . . . 349--361
            B. N. Plakhutin and   
           A. V. Arbuznikov and   
                 A. B. Trofimov   Coupling Coefficients for Systems with
                                  Two Open Electronic Shells: Transition
                                  Metal Ions with p$^M$d$^N$ Configuration 363--383
               Conghao Deng and   
               Ruiqin Zhang and   
                   Dacheng Feng   Solution of Atomic and Molecular
                                  Schrödinger Equation Described by
                                  Hyperspherical Coordinates . . . . . . . 385--390
         Kazunari Yoshizawa and   
                Akihiro Ito and   
           Kazuyoshi Tanaka and   
                   Tokio Yamabe   Unrestricted Hartree--Fock method for
                                  infinite systems with antiferromagnetic
                                  array: Analysis of antiferromagnetic
                                  state of \em trans-polyacetylene . . . . 391--400
                      Anonymous   Book Review: \booktitleApplied many-body
                                  methods in spectroscopy and electronic
                                  structure. Edited by D. Mukherjee,
                                  Plenum Publishing Co., New York and
                                  London, 1992 . . . . . . . . . . . . . . 401--401
                  J. F. Stanton   Book Review: \booktitleApplied Many-Body
                                  Methods in Spectroscopy and Electronic
                                  Structure. Edited by D. Mukherjee  . . . 401--401
                      Anonymous   Book Review: \booktitleTheoretical and
                                  computational models for organic
                                  chemistry. Edited by S. J. Formosinho,
                                  I. G. Csizmadia, and L. G. Arnaut, NATO
                                  ASI Series C, vol. 339, Kluwer,
                                  Dordrecht, 1991  . . . . . . . . . . . . 403--403
                      Anonymous   Guidelines for Preparing an Electronic
                                  Manuscript . . . . . . . . . . . . . . . 405
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 45, Number 5, 1993

           Robert Moszynski and   
         Bogumi\l Jeziorski and   
            Krzysztof Szalewicz   Mòller--Plesset Expansion of the
                                  Dispersion Energy in the Ring
                                  Approximation  . . . . . . . . . . . . . 409--431
          J. Andréas and   
                 V. Moliner and   
                  J. Krechl and   
                       E. Silla   A Theoretical Study of the Effect of
                                  Basis Sets on Stationary Structures for
                                  the Addition of Carbon Dioxide to
                                  Methylamine: a Relation Among
                                  Geometries, Energy Status, and
                                  Electronic Structures  . . . . . . . . . 433--444
             A. Lüchow and   
                 H. Kleindienst   Atomic integrals containing
                                  $r_{23}^\lambda r_{13}^\mu r_{12}^\nu$
                                  with $\lambda, \mu, \nu \geq -2$ . . . . 445--470
             Josef Ischtwan and   
          Sigrid D. Peyerimhoff   General Algebraic Expressions of Totally
                                  Symmetric Potential Functions for AX$_n$
                                  (n = 3,4) Molecules  . . . . . . . . . . 471--484
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 45, Number 6, 1993

         J. M. André and   
          D. P. Vercauteren and   
                 J. P. Vigneron   Introduction . . . . . . . . . . . . . . 489--490
                      Anonymous   List of participants . . . . . . . . . . 491--505
        Jean-Marie André   Enrico Clementi: Gradus ad parnassum . . 507--510
            Enrico Clementi and   
          Giorgina Corongiu and   
               Dario Estrin and   
           Eduardo Hollauer and   
              Omar G. Stradella   Time Scales and Other Problems in
                                  Linking Simulations of Simple Chemical
                                  Systems to More Complex Ones . . . . . . 511--544
          Herbert H. H. Homeier   Some Applications of Nonlinear
                                  Convergence Accelerators . . . . . . . . 545--562
     Jesús R. Flores and   
                  Pilar Redondo   Accurate Second-Order Correlation
                                  Energies for Mg and Ar . . . . . . . . . 563--572
                 John Avery and   
             Frank Antonsen and   
                     Irene Shim   4-Currents in Relativistic Quantum
                                  Chemistry  . . . . . . . . . . . . . . . 573--585
                       R. Broer   On the Use of Corresponding Orbitals for
                                  the Construction of Mutually Orthogonal
                                  Orbital Sets . . . . . . . . . . . . . . 587--590
          Kerstin Andersson and   
             Björn O. Roos   Multiconfigurational Second-Order
                                  Perturbation Theory: a Test of
                                  Geometries and Binding Energies  . . . . 591--607
           Laurent De Windt and   
      Mireille Defranceschi and   
                 Joseph Dehalle   Variation-Iteration Method in Momentum
                                  Space: Determination of Hartree--Fock
                                  Atomic Orbitals  . . . . . . . . . . . . 609--618
            Patrick Fischer and   
          Mireille Defranceschi   Looking at Atomic Orbitals through
                                  Fourier and Wavelet Transforms . . . . . 619--636
               Th. Laloyaux and   
             J.-P. Vigneron and   
                 Ph. Lambin and   
                 I. Derycke and   
                    A. A. Lucas   Resolution of Schrödinger's Equation for
                                  a Scattering Problem by a Finite-Element
                                  Method . . . . . . . . . . . . . . . . . 637--647
               P. Fluekiger and   
                   J. Weber and   
               R. Chiarelli and   
                  A. Rassat and   
                    Y. Ellinger   Chirality and Spin Density: Ab Initio
                                  and Density Functional Approaches  . . . 649--663
                   S. Vogel and   
                  J. Hutter and   
              T. H. Fischer and   
                    H. P. Luthi   Direct SCF Structure Optimization of
                                  Large Molecules on Networks of
                                  Workstations . . . . . . . . . . . . . . 665--678
                   S. Vogel and   
              T. H. Fischer and   
                  J. Hutter and   
                    H. P. Luthi   Third-Order Methods for Molecular
                                  Geometry Optimizations . . . . . . . . . 679--688
              Michael Kasha and   
     Dimitri Parthenopoulos and   
                Barry Dellinger   Challenges to Computational Quantum
                                  Chemistry from Contemporary Advances in
                                  Polyatomic Molecular Electronic
                                  Spectroscopy . . . . . . . . . . . . . . 689--708
   M. C. Bacchus-Montabonel and   
                     K. Amezian   Theoretical Treatment of Electron
                                  Capture Processes for Closed- and
                                  Open-Shell Systems . . . . . . . . . . . 709--717
               D. H. Mosley and   
                   B. T. Pickup   Electron Attachment to Homonuclear
                                  Diatomic Molecules . . . . . . . . . . . 719--734
             Didier Mathieu and   
      Mireille Defranceschi and   
                Joseph Delhalle   Ab Initio Study of the Influence of
                                  Aggregation on the Infrared Spectrum of
                                  Acetonitrile . . . . . . . . . . . . . . 735--746
              Kersti Hermansson   Redshifts and Blueshifts of OH
                                  Vibrations . . . . . . . . . . . . . . . 747--758
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii


International Journal of Quantum Chemistry
Volume 46, Number 1, 1993

        Beno\^\it Champagne and   
            David H. Mosley and   
          Joseph G. Fripiat and   
        Jean-Marie André   Ab Initio Determination of
                                  Polarizabilities per Subunit in
                                  Polymeric Systems Using the Polarization
                                  Propagator: Application to Model
                                  Hydrogen Chains  . . . . . . . . . . . . 1--17
                 John O. Morley   Nonlinear Optical Properties of Organic
                                  Molecules. XII. Calculations of the
                                  Hyperpolarizabilities of Donor-Acceptor
                                  Polyynes . . . . . . . . . . . . . . . . 19--26
             Fredrik Hedman and   
                Aatto Laaksonen   Data Parallel Large-Scale Molecular
                                  Dynamics for Liquids . . . . . . . . . . 27--38
               M. Mareschal and   
               E. Kestemont and   
               M. Malek Mansour   The Molecular Simulation Approach to
                                  Complex Hydrodynamics  . . . . . . . . . 39--53
              J. V. Acrivos and   
                   O. Stradella   SCF Wave functions for (CuO$_2$)$_n$
                                  lamella in crystal field of
                                  T$^\prime$\bondNd$_2$CuO$_4$ . . . . . . 55--71
               Anik Peeters and   
             C. Van Alsenoy and   
           A. T. H. Lenstra and   
                    H. J. Geise   Ab Initio Studies of Crystal Field
                                  Effects. VII. Structure of
                                  2,3-Diketopiperazine Using a 13-Molecule
                                  Cluster, a Calculation Involving 1092
                                  Basis Functions  . . . . . . . . . . . . 73--80
           Jürg Hutter and   
          Hans Peter Lüthi   The Structure of $n$-Fold Negatively
                                  Charged C$_{60}$ $(n = 1,2,\ldots{},6)$  81--86
          Christophe Bureau and   
      Mireille Defranceschi and   
                Joseph Delhalle   Cluster-Size Convergence of Some
                                  Physical Parameters of Bare (Ni$_n$) and
                                  CH$_3$-Chemisorbed (CH$_3$-Ni$_n$)
                                  Nickel (111) Clusters: An Ab Initio
                                  Study  . . . . . . . . . . . . . . . . . 87--100
                 Ph. Lambin and   
                       P. Senet   Ewald Summation of Multipolar
                                  Interactions at an Arbitrary Order on a
                                  Two-Dimensional Lattice  . . . . . . . . 101--107
                     Itai Panas   On the Solid State of Hydrogen Fluoride:
                                  a Self-Consistent Crystal Field Study    109--118
     Mikhail N. Glukhovtsev and   
 Paul Von Ragué Schleyer   The N$_4$ Molecule Has an Open-Chain
                                  Triplet C$_2$h Structure . . . . . . . . 119--125
                    G. Dive and   
                    D. Dehareng   Polarization Correction of the
                                  Electrostatic Potential for Aromatic
                                  Compounds: Study of the Nucleophilic
                                  Attack . . . . . . . . . . . . . . . . . 127--136
             Anatoli Korkin and   
        Mikhail Glukhovtsev and   
 Paul von Ragué Schleyer   Polysila Analogs of Aromatic Hydrocarbon
                                  Ions: Structures and Energies of
                                  Si$_3$H$_3$$^+$, Si$_4$H$_4$$^{2+}$, and
                                  Si$_5$H$_5$$^-$  . . . . . . . . . . . . 137--144
                 Irene Shim and   
              Karl A. Gingerich   Electronic States and Nature of Bonding
                                  in the Molecule YN by All-Electron Ab
                                  Initio CASSCF Calculations . . . . . . . 145--157
                 Kim Mandix and   
               Arne Colding and   
                Knud Elming and   
               Leif Sunesen and   
                     Irene Shim   Ab Initio Investigation of
                                  Phloroglucinol . . . . . . . . . . . . . 159--170
         Mich\`ele Fontaine and   
            Joseph Delhalle and   
      Mireille Defranceschi and   
Gérard Lécayon and   
                Jacques Boissel   Preliminary Theoretical Study of
                                  Perfluorodimethyl Ether and Its
                                  Protonated Form  . . . . . . . . . . . . 171--181
   Andrég. G. Michel and   
             Yolaine Trudel and   
                    Claude Dion   Ab Initio Study of the Electronic
                                  Properties of Potential Antagonists of
                                  the Glycine Receptor: 1. Transition
                                  State of the 2-Pyridone H$_2$O\slash
                                  2-Hydroxypyridine . H$_2$O Tautomeric
                                  Equilibrium  . . . . . . . . . . . . . . 183--190
        Tsvetan G. Gantchev and   
            Francis Beaudry and   
          Johan E. Van Lier and   
         André G. Michel   Semi-empirical Molecular Orbital Studies
                                  of Porphine and Phthalocyanine
                                  Derivatives, to Simulate Their
                                  Intermolecular Interactions  . . . . . . 191--210
            Christine Culot and   
             Magdalena Dory and   
            Francois Durant and   
          Daniel P. Vercauteren   Theoretical Evaluation of Atomic Charges
                                  to be Integrated into Conformational
                                  Analyses of Neutral Lipids . . . . . . . 211--225
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 46, Number 2, 1993

               Arturo Arnau and   
           Estanislao Silla and   
Iñaki Tuñón   Ab Initio Rotational Constants of
                                  Interstellar Species: Cyanoacetylene
                                  Hydrogenated Derivatives . . . . . . . . 231--238
                  Jing Kong and   
                     Ji-Min Yan   The Effects of Atomic Multipole Moments
                                  Obtained by the Potential-Derived Method
                                  on Hydrogen Bonding  . . . . . . . . . . 239--255
              Pancracio Palting   Harmonic Oscillator Tensors. II. Angular
                                  Momentum Expressions of Matrix Elements
                                  of Vibrational Operators . . . . . . . . 257--270
             J. B. Lagowski and   
                   G. J. Vancso   Polystyrene Models. III. Modeling
                                  Backbone/Side-Group Interactions by an
                                  Ab Initio Study of 2,4-Diphenylpentane   271--294
            Sambhu N. Datta and   
                   N. V. Prabhu   Transport of Excitation Energy in a
                                  Doped Molecular Aggregate III. Numerical
                                  Investigation of Exciton Hopping with
                                  Various Exciton-Depleting Processes  . . 295--317
                 Hasan Ta\cseli   Accurate Computation of the Energy
                                  Spectrum for Potentials with Multiminima 319--333
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 46, Number 3, 1993

          Erkki J. Brändas   Resonances and Microscopic
                                  Irreversibility: An Introduction . . . . 339--341
                 Uri Peskin and   
                Nimrod Moiseyev   The Complex Coordinate Scattering Theory
                                  and Its Application to the Study of the
                                  Surface Asymmetry Effect in Helium
                                  Diffraction from Copper  . . . . . . . . 343--363
            Alejandro Saenz and   
               Wolf Weyrich and   
                 Piotr Froelich   A Configuration-Interaction-Oriented
                                  Implementation of the Complex Coordinate
                                  Method . . . . . . . . . . . . . . . . . 365--374
                 Nils Andersson   A multiple-transition-point WKB
                                  investigation of complex energy
                                  resonances . . . . . . . . . . . . . . . 375--381
                Heinz Siedentop   First-Order Corrections to Sums of
                                  Zeroth and First Power of Absolute
                                  Values of Negative Eigenvalues of
                                  Schrödinger Operators with Potentials
                                  with Coulomb Singularity in the
                                  Semiclassical Limit  . . . . . . . . . . 383--389
     Juraj Kumi\vcák and   
          Erkki J. Brändas   Complex Scaling and Lyapunov Converters  391--399
              P. B. Kurasov and   
                 N. Elander and   
                      B. Pavlov   Resonances and Irreversibility for
                                  Schrödinger Evolution . . . . . . . . . . 401--413
              P. B. Kurasov and   
                     N. Elander   Complex Scaling and Self-Adjoint
                                  Dilations  . . . . . . . . . . . . . . . 415--418
         E. J. Brändas and   
                 I. E. Antoniou   On the Positivity Condition in the
                                  Nonunitary Transformation Theory of
                                  Irreversibility  . . . . . . . . . . . . 419--424
                I. Antoniou and   
                      S. Tasaki   Generalized Spectral Decompositions of
                                  Mixing Dynamical Systems . . . . . . . . 425--474
     Pavol Ba\vnacký and   
                Michal Svr\vcek   Dissipative and Coherent Dynamics
                                  Induced by a Nonadiabatic
                                  Electron-Phonon Coupling: Aspects of
                                  Superconductivity  . . . . . . . . . . . 475--481
C. A. Chatzidimitriou-Dreismann   Protonic Delocalization and Quantum
                                  Correlations in the H-Bond Dynamics of
                                  G--C and $\kappa-\pi$ DNA Base Pairs . . 483--498
          Erkki J. Brändas   Some Comments on H-Bond Dynamics in DNA
                                  Base Pairs . . . . . . . . . . . . . . . 499--504
           Per-Olov Löwdin   On Some Properties of General Linear
                                  Operators  . . . . . . . . . . . . . . . 505--510
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 46, Number 4, 1993

                  M. Martin and   
                L. Sandoval and   
          J. F. Rivas-Silva and   
                       A. Palma   Amplitude Squared Squeezed States in the
                                  Fock--Bargmann Space . . . . . . . . . . 515--518
          Asok K. Mukherjee and   
                   Debes K. Das   Graph Factorization: a New Mode of
                                  Application of Vertex-Alternation Scheme 519--533
               Fabio E. Penotti   The Optimized-Basis-Set
                                  Multiconfiguration Spin-Coupled Method
                                  for the Ab Initio Calculation of Atomic
                                  and Molecular Electronic Wave Functions  535--576
             V. O. Cheranovskii   Electron Structure of a High-Spin
                                  Hydrocarbon Polyallyl: Hubbard
                                  Approximation with a Strong Electron
                                  Repulsion  . . . . . . . . . . . . . . . 577--582
             Robert C. Morrison   The Non-$N$-Representability of the
                                  Colle--Salvetti Second-Order Reduced
                                  Density Matrix . . . . . . . . . . . . . 583--587
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 46, Number 5, 1993

        P. Cassam-Chena\"\i and   
                 G. S. Chandler   Spin-Unrestricted Calculations in
                                  Quantum Chemistry  . . . . . . . . . . . 593--607
                 E. Ley-Koo and   
        S. Mateos-Cortés   The Hydrogen Atom in a Semi-Infinite
                                  Space Limited by a Hyperboloidal
                                  Boundary . . . . . . . . . . . . . . . . 609--622
              Joanna Sadlej and   
              W. Daniel Edwards   A Study of the Weak Interactions in
                                  SCO/He and SCO/N$_2$ Systems . . . . . . 623--634
                 D. Bonchev and   
                 L. B. Kier and   
                    O. Mekenyan   Self-Returning Walks and Fractional
                                  Electronic Charges of Atoms in Molecules 635--649
          André Melo and   
              J. A. N. F. Gomes   Theoretical Study of Ionization
                                  Potentials in Monosubstituted Benzenes   651--669
                  Pradeep Kumar   Book Review: \booktitleThe theory of
                                  critical phenomena: An introduction to
                                  the renormalization group. By J. J.
                                  Binney, N. J. Dowrick, A. J. Fisher, and
                                  M. E. J. Newman, Clarendon Press,
                                  Oxford, 1992. 464 pp . . . . . . . . . . 671--671
                      Anonymous   Announcement . . . . . . . . . . . . . . 673--674
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 46, Number 6, 1993

                  C. C. Tai and   
               S. R. Vatsya and   
                H. O. Pritchard   Related Upper and Lower Bounds to Atomic
                                  Binding Energies . . . . . . . . . . . . 675--688
            Toshikatus Koga and   
             Yoshiaki Kasai and   
                Ajit J. Thakkar   Accurate Algebraic Densities and
                                  Intracules for Heliumlike Ions . . . . . 689--699
           Regina R. Monaco and   
                      Ming Zhao   Computational Studies of Peripheral Ring
                                  Twisting in Meso-$N$-Methyl
                                  Pyridyl-Substituted Porphyrins . . . . . 701--709
                D. Dehareng and   
                    G. Dive and   
                  J. M. Ghuysen   Analytical Calculation of the
                                  Electrostatic Interaction Energy within
                                  the CNDO Framework . . . . . . . . . . . 711--734
           A. K. Theophilou and   
                    N. H. March   Optimally Convergent Determinantal
                                  Expansion of Many-Electron Wave
                                  Functions  . . . . . . . . . . . . . . . 735--743
                  Pradeep Kumar   Book Review: \booktitleQuantum field
                                  theory and critical phenomena. By J.
                                  Zinn-Justin, Oxford Science
                                  publications, Claredon Press, Oxford
                                  1989. 914 pp . . . . . . . . . . . . . . 745--745
           Hendrik J. Monkhorst   Book Review: \booktitleChemical graph
                                  theory: Reactivity and kinetics, vol 2.
                                  Edited by D. Bonchev and D. H. Rouvary,
                                  Abacus Press/Gordon & Breach,
                                  Philadelphia, Melbourne, 1992, \$60.00}  747--747
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii


International Journal of Quantum Chemistry
Volume 47, Number 1, July 5, 1993

           Per-Olov Löwdin   International Journal of Quantum
                                  Chemistry --- a journal devoted to
                                  quantum theory and computations in
                                  chemistry, condensed matter physics, and
                                  biology. Editorial --- Program and
                                  policies . . . . . . . . . . . . . . . . 1--2
             Marcel Nooijen and   
               Jaap G. Snijders   Diagrammatic Analysis and Application of
                                  the Coupled Cluster Response Approach to
                                  Ground-State Expectation Values  . . . . 3--47
          James W. Boughton and   
                    Peter Pulay   The Tautomers of Uracil: a Local
                                  Correlation Treatment  . . . . . . . . . 49--58
             Takako Shinoda and   
             Nobuyuki Shima and   
                 Masaru Tsukada   Electronic Structure of DNA Dimer-Units,
                                  d(AA) $\cdots$ d(TT), d(TA)$_2$,
                                  d(AT)$_2$, in $A$ and $B$ Conformations
                                  by DV-X$\alpha$ Cluster Calculations . . 59--84
    J. M. Garcia De La Vega and   
                      B. Miguel   Gaussian Expansions from STOs by the
                                  Distance Between Subspaces . . . . . . . 85--100
              Jean-Louis Calais   Book Review:
                                  \booktitleDensity-functional theory of
                                  atoms and molecules. R. G. Parr and W.
                                  Yang, Oxford University Press, New York,
                                  Oxford, 1989. ix + 333 pp. Price \pounds
                                  45.00  . . . . . . . . . . . . . . . . . 101--101
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 47, Number 2, July 15, 1993

    Monique Revoredo Chacon and   
              Michael C. Zerner   Perturbation--variational methods
                                  revisited  . . . . . . . . . . . . . . . 103--118
               M. G. Vracko and   
                      M. Zaider   A Study of Excited States in
                                  trans-Polyacetylene in the
                                  Hartree--Fock, Tamm--Dancoff, and
                                  Random-Phase Approximation . . . . . . . 119--127
            David M. Bishop and   
                   Janusz Pipin   Dipole, quadrupole, octupole, and
                                  dipole--dipole--quadrupole
                                  polarizabilities and second
                                  hyperpolarizabilities at real and
                                  imaginary frequencies for helium in the
                                  2$^3$S state: Dispersion-energy
                                  coefficients for interactions between
                                  He($2\,^3$S) and H($1\,^2$S),
                                  He($1\,^1$S), He($2\,^3$S), or H$_2$
                                  (X\,$^1\Sigma_g^+$)  . . . . . . . . . . 129--134
      Alessandro Fortunelli and   
                Oriano Salvetti   A Numerical Integration Scheme for the
                                  Evaluation of Correlation Energy
                                  Functionals  . . . . . . . . . . . . . . 135--144
                Krzysztof Pecul   Decomposition and Interpretation of the
                                  SCF Interaction and Deformation Energies
                                  by the Modified Pauli Blockade Method    145--153
          Yuri Yu. Dmitriev and   
  Alexander O. Mitrushenkov and   
    Markus P. Fülscher and   
             Björn O. Roos   A Mutually Consistent Procedure for
                                  Excitation Energies and Transition
                                  Densities Based on the Extended
                                  Brillouin's Theorem  . . . . . . . . . . 155--173
              Kersti Hermansson   Erratum: Redshifts and Blueshifts of OH
                                  Vibrations . . . . . . . . . . . . . . . 175--176
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 47, Number 3, August 5, 1993

              I. Sebasdiyar and   
                K. Iyakutti and   
                   M. Mahendran   Effect of Positive Background on the
                                  Ground-State Energy of a Wigner Lattice  177--183
                C. Kadolkar and   
                C. R. Sarma and   
                 Dipan K. Ghosh   A Scheme for Representation Matrices of
                                  a Permutation Group Using Spin-Paired
                                  Functions  . . . . . . . . . . . . . . . 185--190
Ramón Martín Parrondo and   
    Padeleimon Karafiloglou and   
  Enrique Sánchez Marcos   Examination of the Hund Rule in
                                  Closed-Shell Systems: Investigation of
                                  Spin Correlation Effects . . . . . . . . 191--211
                S. Adhikari and   
        S. P. Bhattacharyya and   
            D. M. Bhattacharyya   Decay Dynamics of a Metastable State in
                                  a Time-Varying Electric Field: a
                                  Three-Level Prototypical System  . . . . 213--223
        Raffaele Montagnani and   
                Oriano Salvetti   Computation of Many-Center Exchange
                                  Integrals over Slater Orbitals up to 4d
                                  by Means of Optimized Gaussian
                                  Expansions . . . . . . . . . . . . . . . 225--229
       Carlos Alemán and   
                  Juan J. Perez   Helical Region of the Potential Energy
                                  Surface of alpha-Aminoisobutyric Acid: a
                                  Theoretical Study  . . . . . . . . . . . 231--238
                   Alain Strich   Book Review: \booktitleQuanta: a
                                  handbook of concepts, second edition. By
                                  P. W. Atkins (Lincoln college, Oxford,
                                  UK), Oxford University Press, Oxford,
                                  New York, and Tokyo, 1991. ii + 434 pp.
                                  ISBN 0-19-855573-3 (paperback) . . . . . 239--242
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 47, Number 4, August 15, 1993

                  Jacob Katriel   Products of Class-Sums of the Symmetric
                                  Group: Generalizing the Recurrence
                                  Relations  . . . . . . . . . . . . . . . 243--260
                  Piotr Piecuch   MAPLE Symbolic Computation of the
                                  Long-Range Many-Body Intermolecular
                                  Potentials: Three-Body Induction Forces
                                  Between Two Atoms and a Linear Molecule  261--305
              Jordi Mestres and   
                   Miquel Duran   Intrinsic Reaction Coordinate of
                                  Perturbed Potential Energy Surfaces:
                                  Construction of Perturbed Energy
                                  Profiles . . . . . . . . . . . . . . . . 307--317
               J. Planelles and   
          C. M. Zicovich-Wilson   A Simple Proof for the Formula to Get
                                  Symmetrized Powers of Group
                                  Representations  . . . . . . . . . . . . 319--323
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 47, Number 5, September 5, 1993

           Kazuyoshi Tanaka and   
               Akira Takata and   
               Mayumi Okada and   
                   Tokio Yamabe   Electronic-phase transition of the
                                  Hartree--Fock solution of the infinite
                                  one-dimensional system: Structural
                                  change in an arbitrarily doped
                                  polyacetylene chain  . . . . . . . . . . 325--334
            F. A. Gianturco and   
                 E. Buonomo and   
                E. Semprini and   
                 F. Stefani and   
                   Amadeo Palma   Ab Initio Potential Energy Function for
                                  the Dynamics of the Fluoronium Ion . . . 335--373
            F. A. Gianturco and   
                 E. Buonomo and   
                       S. Serna   Selective Dynamic Energy Transfers in
                                  Proton Collisions with Hydrogen Fluoride 375--391
             Xiangyang Wang and   
                   Zhouren Peng   Binding Regions in Polyatomic Molecules  393--404
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 47, Number 6, September 15, 1993

Marco A. Núñez and   
           Gustavo Izquierdo B.   Accurate Computation of Eigenfunctions
                                  for Schrödinger Operators in One
                                  Dimension  . . . . . . . . . . . . . . . 405--423
           Gustavo A. Aucar and   
                Jens Oddershede   Relativistic Theory for Indirect Nuclear
                                  Spin-Spin Couplings within the
                                  Polarization Propagator Approach . . . . 425--435
              A. K. Chandra and   
               V. Sreedhara Rao   Temperature Dependence of Hydrogen
                                  Transfer Reactions Via Tunneling at Low
                                  Temperatures . . . . . . . . . . . . . . 437--448
               Koji Maekawa and   
                  Akira Imamura   Electronic Structures around the Local
                                  Defects in All-trans-Polyacetylene: An
                                  Analysis by the Cluster-Series Model . . 449--467
János G. Ángyán   Rayleigh--Schrödinger Perturbation Theory
                                  for Nonlinear Schrödinger Equations with
                                  Linear Perturbation  . . . . . . . . . . 469--483
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii


International Journal of Quantum Chemistry
Volume 48, Number 1, October 5, 1993

          Natalie Mary Cann and   
            Russell J. Boyd and   
                Ajit J. Thakkar   Electron Correlation Effects in the
                                  Rydberg-like 3$^3$D and 3$^1$D States of
                                  Helium-like Ions . . . . . . . . . . . . 1--14
             Marcel Nooijen and   
               Jaap G. Snijders   Coupled Cluster Green's Function Method:
                                  Working Equations and Applications . . . 15--48
                        Ming Li   Electronic Structures of High-T$_c$
                                  Superconductors LnBa$_2$Cu$_3$O$_7$
                                  (Ln=Pr, Nd, Gd, Dy)  . . . . . . . . . . 49--58
               K. Jankowski and   
                  P. Malinowski   Multiple Solutions of the
                                  Valence-Universal Coupled-Cluster
                                  Equations for Be, B$^+$, and C$^{2+}$    59--72
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 48, Number 2, October 15, 1993

                Tore Brinck and   
             Jane S. Murray and   
                 Peter Politzer   Molecular Surface Electrostatic
                                  Potentials and Local Ionization Energies
                                  of Group V-VII Hydrides and Their
                                  Anions: Relationships for Aqueous and
                                  Gas-Phase Acidities  . . . . . . . . . . 73--88
                Michel Sana and   
                  Georges Leroy   Early Stages of LiX, BeH$_2$X, and
                                  BH$_3$X Pyrolysis (X Stands for NH$_3$
                                  or OH$_2$): a Theoretical Study of Weak
                                  Dative Complex Stability . . . . . . . . 89--108
             Eugene S. Kryachko   On the Car--Parrinello Computational
                                  Scheme: Rigouous Treatment . . . . . . . 109--123
              Jacob Katriel and   
                   Ruben Pauncz   Eigenvalues of Single-Cycle Class-Sums
                                  in the Symmetric Group II  . . . . . . . 125--134
István László   Stable electronic energy levels in the
                                  presence of off-diagonal disorder  . . . 135--146
                John R. Klauder   Book Review: \booktitleQuantum field
                                  theory: A modern introduction. By Michio
                                  Kaku, Oxford University Press, New York,
                                  1993, 785 pages  . . . . . . . . . . . . 147--147
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 48, Number 3, November 5, 1993

    Julio Marañón   Nonlinear Roothaan's Equations . . . . . 151--159
         Bogumi\l Jeziorski and   
               Robert Moszynski   Explicitly Connected Expansion for the
                                  Average Value of an Observable in the
                                  Coupled-Cluster Theory . . . . . . . . . 161--183
                    L. Fritsche   A First-Principles Approach to
                                  High-T$_c$ Superconductivity I. a
                                  Consistent One-Electron Theory of the
                                  $N$-Electron Problem . . . . . . . . . . 185--200
                    L. Fritsche   A First-Principles Approach to
                                  High-T$_c$ Superconductivity II. The
                                  Superconducting Ground State . . . . . . 201--209
                    Jack Simons   Finding Transition States When
                                  Second-Order Jahn--Teller Instability
                                  Occurs . . . . . . . . . . . . . . . . . 211--218
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 48, Number 4, November 10, 1993

         A. C. Pavão and   
            John Simon Craw and   
 Marco Antonio Chaer Nascimento   Ground and First Excited States of
                                  Fractionally Charged Sodium Atoms  . . . 219--224
           Per-Olov Löwdin   Some Remarks on the Resemblance Theorems
                                  Associated with Various
                                  Orthonormalization Procedures  . . . . . 225--232
                C. G. Mohan and   
                 Anil Kumar and   
                   P. C. Mishra   Electric-Field Mapping of Some Anions
                                  and Cations of Adenine and Guanine . . . 233--238
             H. Kleindienst and   
                 A. Lüchow   Multiplication Theorems for Orthogonal
                                  Polynomials  . . . . . . . . . . . . . . 239--247
                    Ming-Der Su   Perturbation Theory to Determine the
                                  Stable Isomer of Triatomic Linear
                                  Molecules  . . . . . . . . . . . . . . . 249--256
      Alessandro Fortunelli and   
                Oriano Salvetti   Recurrence Relations for the Evaluation
                                  of Electron Repulsion Integrals over
                                  Spherical Gaussian Functions . . . . . . 257--265
              R. E. Siregar and   
                     M. O. Tjia   The Low-Lying Excitation Energies of
                                  Polyenes Investigated with a
                                  Chain-Length-Dependent Screened
                                  Potential  . . . . . . . . . . . . . . . 267--276
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 48, Number 5, December 5, 1993

             Annick Goursot and   
                Franca Mele and   
                 Nino Russo and   
          Dennis R. Salahub and   
               Marirosa Toscano   Geometrical, Spectroscopic, and Magnetic
                                  Properties of an Oxygen Atom Adsorbed on
                                  the Ni(100) Surface  . . . . . . . . . . 277--286
             Changjiang Mei and   
       Kenneth E. Edgecombe and   
       Vedene H. Smith, Jr. and   
              A. Heilingbrunner   Topological analysis of the charge
                                  density of solids: bcc sodium and
                                  lithium  . . . . . . . . . . . . . . . . 287--293
     Andreas M. Köster and   
                       Karl Jug   Multipole Moment Analysis for Hydrides,
                                  Fluorides, and Lithium Compounds of
                                  First- and Second-Row Elements . . . . . 295--308
                  Jon Rusho and   
               Jeff Nichols and   
                    Jack Simons   Second-order Jahn--Teller instability
                                  and the activation energy for Al$^+$
                                  ($^1$S) $+$ H$_2$ $\rightarrow$ AlH$^+$
                                  ($^2\Sigma^+$) $+$ H . . . . . . . . . . 309--317
               Wolfram Koch and   
    Mirjana Eckert-Maksi\'c and   
           Zvonimir B. Maksi\'c   Fluorination Effect on the Structural
                                  Properties in Benzocyclobutenes and
                                  Benzocyclobutadienes . . . . . . . . . . 319--332
                      Ivo Kanev   Electronic Structure and
                                  Hyperpolarizability of some Conjugated
                                  Molecules in Excited States  . . . . . . 333--342
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 48, Number 6, December 15, 1993

         Adriana B. Pierini and   
       José S. Duca, Jr.   Semiempirical Evaluation for Proton
                                  Affinities of Phosphorus Compounds . . . 343--354
             Jong Keun Park and   
                     Hosung Sun   Valence Electronic States of NH$^2$$^+$
                                  and PH$^2$+ Dications  . . . . . . . . . 355--365
           P. L. Goodfriend and   
                 S. I. Tsonchev   Molecular Calculations Using
                                  Space-Restricted Basis Functions . . . . 367--373
                D. .B. Cook and   
                J. A. Sordo and   
                    T. L. Sordo   Some Comments on the Counterpoise
                                  Correction for the Basis Set
                                  Superposition Error at the Correlated
                                  Level  . . . . . . . . . . . . . . . . . 375--384
                      Anonymous   Announcement . . . . . . . . . . . . . . 385--385
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 48, Number S20, 1993

             W. H. Koppenol and   
                     L. Klasinc   Ab initio calculations on ONOOH and
                                  ONOO$^-$ . . . . . . . . . . . . . . . . 1--6
         Marcus E. Brewster and   
              Ming-Ju Huang and   
                   Emil Pop and   
                 Nicholas Bodor   Hydroxyl stretching in substituted
                                  phenols: An AM1 study  . . . . . . . . . 7--15
                   Emil Pop and   
         Marcus E. Brewster and   
             Nicholas Bodor and   
                  Ming-Ju Huang   A theoretical study of the dithionite
                                  reduction of pyridinium salts  . . . . . 17--24
                Erick Jakobsson   Hierarchies of simulation methods in
                                  understanding biomolecular function  . . 25--36
             Frank K. Brown and   
                  James M. Veal   A quantum mechanical investigation of
                                  the annealing energy for phosphodiester,
                                  formacetal, and thioformacetal backbones 37--47
                   H. Broch and   
                 M. Msellem and   
                   R. Viani and   
                   D. Vasilescu   Electrostatic properties of glutathione:
                                  A quantum molecular study  . . . . . . . 49--63
               Sven Larsson and   
                   Manuel Braga   Pathways and mobile $\pi$ electrons in
                                  biological electron transfer . . . . . . 65--76
              Xiaofeng Duan and   
             Steve Scheiner and   
                  Rongshun Wang   Modeling proton transfer potentials in
                                  angularly deformed hydrogen bonds  . . . 77--87
          C. Cometta-Morini and   
               C. Scharnagl and   
                  S. F. Fischer   Proton transfer to ubiquinone Q$_B$ in
                                  the photosynthetic reaction center of
                                  Rps. Viridis: The role of electrostatic
                                  interactions . . . . . . . . . . . . . . 89--106
Joaquim Delphino Da Motta Neto and   
    Ricardo Bicca De Alencastro   On the spectral properties of tryptamine
                                  derivatives  . . . . . . . . . . . . . . 107--116
                    Rocio Palma   Temperature-induced changes in protein
                                  heat capacity  . . . . . . . . . . . . . 117--125
                Ho Soon Kim and   
             Pierre R. Lebreton   Polarization effects on the reversible
                                  and covalent DNA binding of bay- and
                                  K-region metabolites of benzo[a]pyrene
                                  and benz[a]anthracene  . . . . . . . . . 127--138
                  James W. King   The inverse molecular transform index: A
                                  descriptor for molecular similarity
                                  analysis . . . . . . . . . . . . . . . . 139--145
              Juan J. Perez and   
             Hugo O. Villar and   
                   Ed Uyeno and   
              Lawrence Toll and   
          Christopher Olsen and   
               Wilma Polgar and   
                  Gilda H. Loew   Molecular determinants of recognition
                                  and activation at the $\mu$-opioid
                                  receptor by met-enkephalin-like peptides 147--160
             Yan-Tyng Chang and   
              Gilda H. Loew and   
            Allan E. Rettie and   
          Thomas A. Baillie and   
         Pamela R. Sheffels and   
    Paul R. Ortiz De Montellano   Binding of flexible ligands to proteins:
                                  Valproic acid and its interaction with
                                  cytochrome P450cam . . . . . . . . . . . 161--180
              Xiaofeng Duan and   
                 Steve Scheiner   Behavior of interaction energy and
                                  intramolecular bond stretch in linear
                                  and bifurcated hydrogen bonds  . . . . . 181--190
                 L. Klasinc and   
         Lj. Pa\vsa-Toli\'c and   
                  H. Spiegl and   
                 J. V. Knop and   
                  S. P. Mcglynn   Long-range interactions of substituents
                                  in steroidal molecules . . . . . . . . . 191--198
               C. Scharnagl and   
          C. Cometta-Morini and   
                  S. F. Fischer   Reversible photochemistry in the
                                  $\alpha$-subunit of phycoerythrocyanin:
                                  Characterization of chromophore and
                                  protein by electrostatic calculations    199--212
             George R. Pack and   
                      Gene Lamm   Counterion condensation theory
                                  revisited: Limits on its applicability   213--230
            N. Y. Öhrn and   
                J. R. Sabin and   
                   M. C. Zerner   Introduction . . . . . . . . . . . . . . v--vi
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmi
                      Anonymous   1993 Sanibel symposia list of
                                  participants . . . . . . . . . . . . . . vii--xxiii

International Journal of Quantum Chemistry
Volume 48, Number S27, 1993

         Clemens C. J. Roothaan   My life as a physicist: Memories and
                                  perspectives . . . . . . . . . . . . . . 1--11
         Clemens C. J. Roothaan   New algorithms for calculating $3n$-$j$
                                  symbols  . . . . . . . . . . . . . . . . 13--24
              Bernard J. Ransil   The diatomic molecule project at LMSS
                                  1956--1966: Broken bottlenecks . . . . . 25--32
          Natalie Mary Cann and   
            Russell J. Boyd and   
                Ajit J. Thakkar   Statistical electron correlation
                                  coefficients for 29 states of the
                                  heliumlike ions  . . . . . . . . . . . . 33--42
                   E. Kapuy and   
            F. Bogár and   
                C. Kozmutza and   
                      E. Tfirst   Investigation of the correlation energy
                                  component of the intermolecular
                                  interaction energy . . . . . . . . . . . 43--50
              John D. Watts and   
             Rodney J. Bartlett   Triple excitations in coupled-cluster
                                  theory: Energies and analytical
                                  derivatives  . . . . . . . . . . . . . . 51--66
            Leszek Meissner and   
             Rodney J. Bartlett   Electron propagator theory with the
                                  ground state correlated by the
                                  coupled-cluster method . . . . . . . . . 67--80
            Gerrard Aissing and   
           Hendrik J. Monkhorst   On the removal of the exchange
                                  singularity in extended systems  . . . . 81--89
            Lothar Fritsche and   
             Henk Monkhorst and   
                    Sam Trickey   In memoriam Michael Andreas Schlüter
                                  1945--1992 . . . . . . . . . . . . . . . 91--92
                 John P. Perdew   Local density and gradient-corrected
                                  functionals for short-range correlation:
                                  Antiparallel-spin and non- RPA
                                  contributions  . . . . . . . . . . . . . 93--100
           Manoj K. Harbola and   
                   Viraht Sahni   Asymptotic structure of the Kohn--Sham
                                  effective potential at metal surfaces    101--109
                   J. Ladik and   
                        P. Otto   Correlation corrected band structures of
                                  quasi 1D and 2D periodic systems and
                                  level distributions of disordered
                                  chains; new method with correlation for
                                  dynamic nonliner optical properties of
                                  periodic polymers  . . . . . . . . . . . 111--129
                       S. Suhai   Third-order Mòller--Plesset perturbation
                                  theory of electron correlation in
                                  infinite systems: A comparison of
                                  carbon- and silicon-based polymers . . . 131--146
                 J. C. Boettger   Spin-Polarized LCGTO--FF band structure
                                  technique: Application to 3d transition
                                  metal monolayers . . . . . . . . . . . . 147--154
               Michael P. Teter   Density-functional theory in glass
                                  chemistry  . . . . . . . . . . . . . . . 155--162
           Randall C. Boehm and   
                  Ajit Banerjee   Ab initio investigation of void
                                  stabilization: Oxygen in Nickel  . . . . 163--173
           J. Andrés and   
          A. Beltrán and   
                   J. Carda and   
               G. Monrós   V$^{4+}$ doping into SiO$_2$, ZrO$_2$
                                  and ZrSiO$_4$ structures. An ab initio
                                  perturbed ion study  . . . . . . . . . . 175--186
             Changjiang Mei and   
           Vedene H. Smith, Jr.   Towards an understanding of the
                                  electronic structure of Mott-insulating
                                  transition metal oxides  . . . . . . . . 187--194
    Guillermina Lucia Estiu and   
              Michael C. Zerner   Electronic and geometric characteristics
                                  of precrystalline structures in highly
                                  dispersed Rh catalysts . . . . . . . . . 195--211
          L. M. R. Scolfaro and   
                R. Pintanel and   
                  A. Fazzio and   
                    J. R. Leite   Electronic states induced by a Ga
                                  vacancy in the GaAs$_{1 - x}$P$_x$ alloy 213--217
                   J. Z. Wu and   
              S. B. Trickey and   
                    J. R. Sabin   Electronic stopping power for protons in
                                  an LiF monolayer . . . . . . . . . . . . 219--226
             Michael Springborg   Some density-functional LMTO studies of
                                  electronic properties of
                                  quasi-one-dimensional systems  . . . . . 227--243
            Gerrard Aissing and   
       Hendrik J. Monkhorst and   
                  Chengzheng Hu   Rules for intrinsically (super)
                                  conducting polymers  . . . . . . . . . . 245--248
          Marta Brajczewska and   
            Carlos Fiolhais and   
                 John P. Perdew   Energetics of small clusters of
                                  stabilized jellium: Continuum and
                                  shell-structure effects  . . . . . . . . 249--261
         Jorge M. Seminario and   
           Monica C. Concha and   
                 Peter Politzer   Density-Functional and ab initio
                                  computational studies of palladium
                                  clusters . . . . . . . . . . . . . . . . 263--268
                      X. Li and   
                      J. Paldus   Multiconfigurational spin-adapted
                                  single-reference coupled cluster
                                  formalism  . . . . . . . . . . . . . . . 269--285
      Gian Luigi Bendazzoli and   
            Stefano Evangelisti   Computation and analysis of the full
                                  configuration interaction wave function
                                  of some simple systems . . . . . . . . . 287--301
                     Zhenyi Wen   A note on the calculation of some
                                  transformation coefficients  . . . . . . 303--308
               Jerzy Cioslowski   Rigorous interpretation of electronic
                                  wavefunctions. IV. Origins of the
                                  unusual stability of the
                                  1,3-dimethylimidazol-2-ylidene carbene   309--319
                James D. Talman   Molecular SCF calculations using a basis
                                  of numerical orbitals  . . . . . . . . . 321--330
             Michaela Flock and   
                  Michael Ramek   Basis set dependence of ab-initio
                                  calculated vibration frequencies . . . . 331--341
            Ajit J. Thakkar and   
            Toshikatsu Koga and   
                 Maki Saito and   
              Ruth E. Hoffmeyer   Double and quadruple zeta contracted
                                  Gaussian basis sets for hydrogen through
                                  neon . . . . . . . . . . . . . . . . . . 343--354
                Zhongxiang Zhou   Kinetic energy component in the
                                  divide-and-conquer method  . . . . . . . 355--361
            Robert G. Brown and   
                  Mikael Ciftan   Statistical microdynamics of extended
                                  systems in natural function spaces . . . 363--375
                  P. Csavinszky   Determinantal inequalities among
                                  $\langle r^n \rangle$  . . . . . . . . . 377--384
            C. Lavín and   
                  P. Martin and   
                  I. Martin and   
                   J. Karwowski   Relativistic quantum defect orbital
                                  calculations of singlet--singlet
                                  transitions in the zinc and cadmium
                                  isoelectronic sequences  . . . . . . . . 385--397
            Yannis Komninos and   
            Spyros Themelis and   
            Michael Chrysos and   
        Cleanthes A. Nicolaides   Properties of the two-electron
                                  ionization ladder and related good
                                  quantum numbers  . . . . . . . . . . . . 399--406
                    J. V. Ortiz   A comparison of ground-state averages in
                                  electron propagator theory . . . . . . . 407--418
                  Karl Luth and   
                 Steve Scheiner   Comparison of ground and triplet state
                                  geometries of malonaldehyde  . . . . . . 419--429
                Xuehe Zheng and   
              Michael C. Zerner   Electric multipole moment integrals
                                  evaluated over Slater-type orbitals  . . 431--450
           Alex H. De Vries and   
       Piet Th. Van Duijnen and   
         André H. Juffer   Success and pitfalls of the dielectric
                                  continuum model in quantum chemical
                                  calculations . . . . . . . . . . . . . . 451--466
         Thomas E. Sorensen and   
          Walter B. England and   
                David M. Silver   Quantum field theoretical methods in
                                  chemically bonded systems. V. Potential
                                  energy curves for N$_2$ (X\,$^1\Sigma$)
                                  $\rightarrow$ 2N ($^4$S) . . . . . . . . 467--478
        Anne-Marie Kelterer and   
                  Michael Ramek   Ab initio SCF investigation of the
                                  potential energy surface of
                                  4-aminobutanol . . . . . . . . . . . . . 479--490
                      Jiali Gao   Solvent effect on the potential surface
                                  of the proton transfer in
                                  [H$_3$NHNH$_3$]$^+$  . . . . . . . . . . 491--499
               K. Yamaguchi and   
                 M. Okumura and   
                  K. Takada and   
                    S. Yamanaka   Instability in chemical bonds. II.
                                  Theoretical studies of exchange-coupled
                                  open-shell systems . . . . . . . . . . . 501--515
              J. Broeckhove and   
                   B. Feyen and   
              P. Van Leuven and   
              R. Cimiraglia and   
                     M. Persico   Quantum wavepacket dynamics for the
                                  $^1\Sigma^+$ states of boron hydride . . 517--526
               Joel M. Chen and   
               George R. Famini   An improved eikonal treatment of
                                  rotationally inelastic He H$_2$
                                  scattering . . . . . . . . . . . . . . . 527--545
              Gustavo A. Arteca   Assessment of molecular shape
                                  fluctuations along dynamic trajectories  547--566
               Johnny Chang and   
                 Nancy J. Brown   Quantum functional sensitivity analysis
                                  for the $3$-D $(J = 0)$ H $+$ H$_2$
                                  reaction . . . . . . . . . . . . . . . . 567--585
                S. Castillo and   
A. Ramírez-solís and   
                     E. Poulain   Theoretical study of the reaction of
                                  Cd($^1$S, $^3$P, $^1$P) with the methane
                                  molecule . . . . . . . . . . . . . . . . 587--598
                   I. Mayer and   
     Á. Gömöry   Use of energy partitioning for
                                  predicting primary mass spectrometric
                                  fragmentation steps: A preliminary
                                  account  . . . . . . . . . . . . . . . . 599--605
                    N. H. March   Light particles interacting with organic
                                  molecules  . . . . . . . . . . . . . . . 607--620
           Steven L. Mielke and   
            Gregory J. Tawa and   
          Donald G. Truhlar and   
              David W. Schwenke   Partial widths of Feshbach funnel
                                  resonances in the Na(3p) $\cdot$ H$_2$
                                  exciplex . . . . . . . . . . . . . . . . 621--632
                Peeter Burk and   
               Koit Herodes and   
                Ivar Koppel and   
                   Ilmar Koppel   Critical test of PM 3-calculated proton
                                  affinities . . . . . . . . . . . . . . . 633--641
           J. B. L. Martins and   
                J. Andr\`es and   
                       E. Longo   ZnO clusters models: An AM 1 and MNDO
                                  study  . . . . . . . . . . . . . . . . . 643--653
               Sven Larsson and   
          Lucia Rodriguez-Monge   Correlation and pairing in
                                  C$_{60}$$^{2n-}$ ions. Superconductivity
                                  of alkali and alkaline earth compounds
                                  of C$_{60}$  . . . . . . . . . . . . . . 655--665
        Beno\^\it Champagne and   
            David H. Mosley and   
        Jean-Marie André   Ab initio coupled and uncoupled
                                  Hartree--Fock calculations of the
                                  polarizabilities of finite and infinite
                                  polyacetylene chains . . . . . . . . . . 667--685
                  V. Mujica and   
                       G. Doyen   A Green's function calculation of the
                                  zero-voltage STM resistance of a
                                  one-dimensional chain coupled to two
                                  jellium surfaces . . . . . . . . . . . . 687--698
            M. Garcia-Sucre and   
                  J. L. Paz and   
               E. Squitieri and   
                      V. Mujica   Intramolecular coupling effect in the
                                  refractive index for a simple
                                  three-level model of molecules diluted
                                  in water . . . . . . . . . . . . . . . . 699--711
         Victor G. Saragoni and   
        Renato R. Contreras and   
                 Arie J. Aizman   Theoretical study of the C- vs.
                                  O-Acylation of metal enolates. Frontier
                                  molecular orbital analysis including
                                  solvent effects  . . . . . . . . . . . . 713--721
                  I. Martin and   
               J. Karwowski and   
         G. H. F. Diercksen and   
                       C. Lavin   Quantum defect orbital study of electron
                                  transitions in Rydberg molecules. I.
                                  Triatomic hydrogen . . . . . . . . . . . 723--729
              Joanna Sadlej and   
              W. Daniel Edwards   Ab initio study of the ground and
                                  excited states of LiNe . . . . . . . . . 731--741
               I. G. Kaplan and   
              R. Santamaria and   
                      O. Novaro   Theoretical study of the geometric
                                  structures and energetic properties of
                                  anionic clusters. Ag ( n = 2 to 6) . . . 743--753
              Babak Etemadi and   
               Herbert W. Jones   Accurate LCAO ground state calculations
                                  of HeH$^{2+}$ using Slater-type orbitals 755--758
            Kent W. Richman and   
                  Ajit Banerjee   Low-lying states of SF$_6$ and SF :
                                  Electron affinity of SF$_6$ and electron
                                  detachment of SF . . . . . . . . . . . . 759--767
                Rick A. Kendall   High performance computing in chemistry
                                  and massively parallel computers: A
                                  simple transition? . . . . . . . . . . . 769--779
             Rajiv K. Kalia and   
                    Wei Jin and   
          Simon W. De Leeuw and   
            Aiichiro Nakano and   
                Priya Vashishta   Atomistic simulations on parallel
                                  architectures  . . . . . . . . . . . . . 781--792
            David H. Mosley and   
          Joseph G. Fripiat and   
        Beno\^\it Champagne and   
        Jean-Marie André   Efficient computation of
                                  electron-repulsion integrals in ab
                                  initio studies of polymeric systems  . . 793--806
            Mark J. Hagmann and   
                    Liyang Zhao   Experiments pursuant to determining the
                                  barrier traversal time for quantum
                                  tunneling  . . . . . . . . . . . . . . . 807--814
              Gilda H. Loew and   
                 Yan-Tyng Chang   Theoretical studies of the oxidation of
                                  N- and S-containing compounds by
                                  cytochrome P450  . . . . . . . . . . . . 815--826
            N. Y. Öhrn and   
                J. R. Sabin and   
                J. R. Sabin and   
                   M. C. Zerner   Introduction . . . . . . . . . . . . . . ix--x
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmi
                      Anonymous   1993 Sanibel symposia list of
                                  participants . . . . . . . . . . . . . . xi--xxvii


International Journal of Quantum Chemistry
Volume 49, Number 1, January 5, 1994

                De-Cai Fang and   
                   Xiao-Yuan Fu   Ab Initio Studies on the IRC and Rate
                                  Constant of the Reaction Between
                                  Acetylene and the Hydrogen Atom  . . . . 3--10
            R. López and   
              G. Ramírez   Calculation of Two-Center Exchange
                                  Integrals with STOs Using Möbius
                                  Transformations  . . . . . . . . . . . . 11--19
           Raymond A. Firestone   Least-Motion Stepwise $[2 + 2]$ Ketene
                                  Cycloaddition Pathways Predict the More
                                  Hindered \em cis-Cycloadducts  . . . . . 21--24
                  Ian L. Cooper   On the Relation Between the Kratzer
                                  Molecular Potential and a Set of
                                  Displaced Morse Oscillator Potentials    25--34
              Martin Strnad and   
                   Robert Ponec   Novel Approach to Molecular Similarity:
                                  Second-Order Similarity Indices from
                                  Geminal Expansion of Pair Densities  . . 35--43
             Marten J. Ten Hoor   Three Stages of Optimization and Simple
                                  Correlated Wave Functions  . . . . . . . 45--57
                      Anonymous   Announcement . . . . . . . . . . . . . . 59--61
                      Anonymous   Announcement . . . . . . . . . . . . . . 63--66
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 49, Number 2, January 15, 1994

              E. I. Proynov and   
                  D. R. Salahub   On the Applicability of the
                                  Screened-Coulomb Exchange Model in
                                  Kohn--Sham Density Functional Studies    67--80
              Honggang Zhao and   
                  Jiping Li and   
                 Shixian Hu and   
                    Jicai Zhang   Applications of the Molecular Orbital
                                  Graph Theory: a Topological Method to
                                  Calculate $\alpha_N$-K Based on
                                  $\alpha_{N}$ . . . . . . . . . . . . . . 81--86
                Ivan Gutman and   
              Shyi-Long Lee and   
             Yeung-Long Luo and   
                  Yeong-Nan Yeh   Net Signs of Molecular Graphs:
                                  Dependence of Molecular Structure  . . . 87--95
                A. Hagfeldt and   
                  S. Lunell and   
              H. O. G. Siegbahn   Energy Levels of Small Titanium Oxide
                                  Clusters Obtained from SCF Calculations  97--104
              Ruslan M. Minyaev   Reaction Path as a Gradient Line on a
                                  Potential Energy Surface . . . . . . . . 105--127
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 49, Number 3, January 20, 1994

       Per-Olov Löwdin and   
              Michael C. Zerner   Introduction to a Paper Symposium on
                                  ``The Role of Quantum Chemistry as a
                                  Foundation for the Principles of
                                  Chemistry''  . . . . . . . . . . . . . . 129--130
                      Anonymous   Robert G. Parr . . . . . . . . . . . . . 131--131
                      Anonymous   Biographical information for Robert G.
                                  Parr . . . . . . . . . . . . . . . . . . 133--134
                 Robert G. Parr   Publication List . . . . . . . . . . . . 135--144
                Rudolph Pariser   Bob Parr, Teacher, Collaborator, Friend:
                                  a Personal View  . . . . . . . . . . . . 145--146
                 Jiahu Wang and   
           Vedene H. Smith, Jr.   Electron-Pair Distributions and Chemical
                                  Bonding  . . . . . . . . . . . . . . . . 147--157
                Jorge Garza and   
                Juvencio Robles   Local Hardness Revisited: Definition and
                                  the Spin-Polarized Kohn--Sham
                                  Formulation of Density Functional Theory 159--169
             M. D. Glossman and   
               L. C. Balbas and   
                   A. Rubio and   
                   J. A. Alonso   Nonlocal Exchange and Kinetic Energy
                                  Density Functionals with Correct
                                  Asymptotic Behavior for Electronic
                                  Systems  . . . . . . . . . . . . . . . . 171--184
                   Carl Wulfman   On the Space of Eigenvectors of
                                  Molecular Quantum Mechanics  . . . . . . 185--195
                   Karl Jug and   
             Marta Matuschewski   Classification of substituents by
                                  $\sigma$ and $\pi$ electron energy
                                  separation . . . . . . . . . . . . . . . 197--206
            D. Scott Warren and   
             Benjamin M. Gimarc   Maximum Hardness in P$_6$ Isomers  . . . 207--213
             Milan Randi\'c and   
                   Xiaofeng Guo   Generalized Bond Orders  . . . . . . . . 215--237
                Swapan K. Ghosh   Electronegativity, Hardness, and a
                                  Semiempirical Density Functional Theory
                                  of Chemical Binding  . . . . . . . . . . 239--251
                Leland C. Allen   Chemistry and Electronegativity  . . . . 253--277
               H. Nakatsuji and   
                       T. Nakao   Theoretical Study on Metal NMR Chemical
                                  Shifts: Germanium Compounds  . . . . . . 279--290
                  A. Soirat and   
                  M. Flocco and   
                       L. Massa   Approximately $N$-Representable Density
                                  Functional Density Matrices  . . . . . . 291--298
            Richard F. W. Bader   Why Define Atoms in Real Space?  . . . . 299--308
              John Kneisler and   
                Zhongxiang Zhou   Substituent Effects on Chemical Hardness 309--320
                    N. H. March   Building Blocks for Electron Density in
                                  Free Molecules and in Condensed Matter
                                  Phases . . . . . . . . . . . . . . . . . 321--342
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 49, Number 4, February 5, 1994

                  Le-Min Li and   
                   Gong-Yi Hong   Study on improving the accuracy of the
                                  total energy calculated by the
                                  DV-X$\alpha$ method  . . . . . . . . . . 343--352
                 Á. Nagy   Spin Virial Theorem in the Density
                                  Functional Theory  . . . . . . . . . . . 353--361
              Abhijit Mitra and   
                 J. F. Capitani   A PM3 Study of the Critical Distance
                                  Factor in the Activation/Cyclization of
                                  Selected Neocarzinostatin Analogs  . . . 363--369
       Slawomir M. Cybulski and   
                David M. Bishop   Theory of Relaxed Density Matrices:
                                  Application to Second-Order Response
                                  Properties . . . . . . . . . . . . . . . 371--381
         M. Eckert-Maksi\'c and   
             Z. B. Maksi\'c and   
                  M. Klessinger   Protonation of Fused Aromatic Systems:
                                  Ab Initio Study of Some Model Wheland
                                  Intermediates  . . . . . . . . . . . . . 383--396
      Indira H. Shrivastava and   
              Shridhar R. Gadre   Molecular Electrostatic Charge Models: a
                                  Topographical Approach . . . . . . . . . 397--407
        Sotiris S. Xantheas and   
               Klaus Ruedenberg   Potential Energy Surfaces of Carbon
                                  Dioxide  . . . . . . . . . . . . . . . . 409--427
            Giuseppe Del Re and   
                  Andrea Peluso   Chemical Effects and Surface Properties:
                                  The Nature of an Absorbed Complex  . . . 429--448
       Libero J. Bartolotti and   
                Luisa Ortiz and   
                   Qingshan Xie   Quadrupole and Octupole Cauchy Moments
                                  of the Atoms Through Argon . . . . . . . 449--461
               Jerzy Cioslowski   Electronic Structure of the
                                  Benzene-Tetracyanoethylene Complex: a
                                  Synthesis of Molecular Orbital and
                                  Density Functional Descriptions  . . . . 463--475
               Jacek Rychlewski   On the Use of Explicitly Correlated
                                  Functions in Variational Computations
                                  for Small Molecules  . . . . . . . . . . 477--494
            Phil Pendergast and   
               John M. Heck and   
                Edward F. Hayes   A Comparative Basis-Set Study of NeH$^+$
                                  Using Coupled-Cluster Techniques . . . . 495--509
                Carlos Sosa and   
                Jan Andzelm and   
               Chengteh Lee and   
             James F. Blake and   
              B. L. Chenard and   
                 Todd W. Butler   Electronic Structure Calculations of
                                  1,3-Dipolar Cycloadditions Using Density
                                  Functional and Hartree--Fock Methods . . 511--526
               Chengteh Lee and   
                Xiping Long and   
            Ilene Carpenter and   
             Shep Smithline and   
              George Fitzgerald   Applications of Molecular Dynamics
                                  Simulations Coupled with Harris
                                  Functional Approximation to Argon  . . . 527--537
                   Mel Levy and   
                 John P. Perdew   Density Functionals for Exchange and
                                  Correlation Energies: Exact Conditions
                                  and Comparison of Approximations . . . . 539--548
                  P. Fuentealba   A Correlation-Energy Functional from a
                                  Correlation-Factor Model . . . . . . . . 549--557
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 49, Number 5, February 15, 1994

            S. Ajith Perera and   
         David E. Bernholdt and   
             Rodney J. Bartlett   Localized Hartree Product Orbitals in
                                  Correlated Studies of Molecules  . . . . 559--573
             Jane S. Murray and   
         Jorge M. Seminario and   
                 Peter Politzer   Does Antiaromaticity Imply Net
                                  Destabilization? . . . . . . . . . . . . 575--579
             Alfred B. Anderson   Electron Density Distribution Functions
                                  and the ASED-Mo Theory . . . . . . . . . 581--589
               Steven M. Valone   A Dimensionally Scaled Generalization of
                                  Constrained Search Energy Density
                                  Functionals  . . . . . . . . . . . . . . 591--600
Monique Revorêdo Chacon and   
              Michael C. Zerner   An Efficient Method for Calculating
                                  Static Polarizabilities from a
                                  Correlated Wave Function . . . . . . . . 601--612
                Tianhai Zhu and   
                    Weitao Yang   Structure of the ammonia dimer studied
                                  by density functional theory . . . . . . 613--623
              Akitomo Tachibana   Wannier analysis of the Cooper pairing
                                  force  . . . . . . . . . . . . . . . . . 625--637
              Shyi-Long Lee and   
                    Chiuping Li   Chemical Signed Graph Theory . . . . . . 639--648
             Robert C. Morrison   Extended Koopmans' Theorem Ionization
                                  Potentials for Beryllium Atom Shake-Up
                                  Transitions  . . . . . . . . . . . . . . 649--656
                 Sabre Kais and   
             Stella M. Sung and   
           Dudley R. Herschbach   Large-$Z$ and -$N$ Dependence of Atomic
                                  Energies from Renormalization of the
                                  Large-Dimension Limit  . . . . . . . . . 657--674
            Roman F. Nalewajski   Sensitivity Analysis of Charge Transfer
                                  Systems: In Situ Quantities,
                                  Intersecting State Model and Its
                                  Implications . . . . . . . . . . . . . . 675--703
            P. K. Chattaraj and   
                        S. Nath   Electronegativity Dynamics in a Chemical
                                  Reaction . . . . . . . . . . . . . . . . 705--725
                   Tadashi Arai   Electron Correlations and Transport
                                  Effective Mass in Narrow-Band Systems
                                  and the Hubbard Model  . . . . . . . . . 727--738
                 Robert G. Parr   Companions in the Search . . . . . . . . 739--770
                      Anonymous   Addendum . . . . . . . . . . . . . . . . 771--771
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 49, Number 6, March 5, 1994

         Khaled Fakhreddine and   
                 Hafez Kobeissi   A ``Canonical Functions'' Approach to
                                  the Eigenvalues of a System of Two
                                  Coupled Schrödinger Equations . . . . . . 773--780
                      Z.-L. Cai   Ab Initio Study of the Low-Lying
                                  Electronic States of the CH$_2$NO$_2$
                                  Radical  . . . . . . . . . . . . . . . . 781--788
               F. Calamante and   
           R. C. Bochicchio and   
                    H. Grinberg   Feynman Path Integral Representation for
                                  Many-Fermion Interacting Systems . . . . 789--804
                H. Moustafa and   
                S. El-Taher and   
             Maher M. Hamed and   
                       R. Hilal   Equilibrium geometry and electronic
                                  structure of benzylidene,
                                  arylethylidene, and heterocyclic
                                  arylidene malononitriles . . . . . . . . 805--816
 L. Fernández Pacios and   
             P. C. Gómez   Optimized Triple-Zeta Gaussian Basis
                                  Sets for Use with Relativistic Effective
                                  Potentials . . . . . . . . . . . . . . . 817--833
                Henrik Koch and   
             Rika Kobayashi and   
          Poul Jòrgensen   Brueckner Coupled Cluster Response
                                  Functions  . . . . . . . . . . . . . . . 835--848
             Takako Shinoda and   
             Nobuyuki Shima and   
                 Masaru Tsukada   Electronic structure of DNA dimer units,
                                  d (AG) $\cdot$ d, (CT), d (TG) $\cdot$ d
                                  (CA), $\cdot$ d (GT), and d (GA), in A
                                  and B conformations by DV -- X $\alpha$
                                  cluster calculations . . . . . . . . . . 849--875
           Hendrik J. Monkhorst   Book Review: \booktitleLong-range
                                  Casimir forces --- theory and recent
                                  experiments on atomic systems. Series
                                  edited by F. S. Levin and D. A. Micha,
                                  Vol. 1, Finite Systems and Multiparticle
                                  Dynamics, Plenum Press, New York,
                                  London, 1993 . . . . . . . . . . . . . . 877--878
                      Anonymous   Announcement . . . . . . . . . . . . . . 879--881
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii


International Journal of Quantum Chemistry
Volume 50, Number 1, March 15, 1994

             Danail Bonchev and   
       Alexandru T. Balaban and   
                 Xiaoyu Liu and   
               Douglas J. Klein   Molecular cyclicity and centricity of
                                  polycyclic graphs. I. Cyclicity based on
                                  resistance distances or reciprocal
                                  distances  . . . . . . . . . . . . . . . 1--20
             A. Bouferguene and   
                     D. Rinaldi   A New Single-Center Method to Compute
                                  Molecular Integrals of Quantum Chemistry
                                  in Slater-Type Orbital Basis of
                                  Functions  . . . . . . . . . . . . . . . 21--42
               Robert Ponec and   
                  Martin Strnad   Population Analysis of Pair Densities: a
                                  Link Between Quantum Chemical and
                                  Classical Picture of Chemical Structure  43--53
                     Wei Wu and   
                   Qianer Zhang   The Orthogonal and the Natural
                                  Representation for Symmetric Groups  . . 55--67
             M. Alcolea Palafox   Eclipsed and staggered conformations of
                                  (SIH$_3$)$_2$ F$^+$: An ab initio study  69--90
                      Anonymous   Announcement . . . . . . . . . . . . . . 91--91
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 50, Number 2, April 5, 1994

                De-Cai Fang and   
                   Xiao-Yuan Fu   Ab Initio Studies on the Mechanism of
                                  the Cycloaddition Reaction Between
                                  Ketene and Allene  . . . . . . . . . . . 93--99
             Jay D. Mancini and   
                    Yu Zhou and   
                 Peter F. Meier   Analytic Properties of Connected Moments
                                  Expansions . . . . . . . . . . . . . . . 101--107
             Hiroaki Tokiwa and   
               Hiroshi Ichikawa   Origin of Steric Hindrance in Ethane . . 109--112
   Marco A. Núñez   Numerical Computation of Bounded States
                                  for Schrödinger Operators . . . . . . . . 113--134
             Robert J. Cave and   
         Jenifer L. Johnson and   
               Mark A. Anderson   Calculation of Electric Dipole
                                  Transition Moments Using
                                  Quasi-Degenerate Variational
                                  Perturbation Theory and Averaged
                                  Coupled-Pair Functional Theory . . . . . 135--149
               T. L. Wetzel and   
                R. Shorrosh and   
                  R. F. Borkman   Ab initio study of the inversion barrier
                                  in NF$_3^+$  . . . . . . . . . . . . . . 151--160
          Hendrik F. Hameka and   
                James O. Jensen   Theoretical Prediction of the Infrared
                                  and Raman Spectra of O-ethyl
                                  S-2-diisopropylaminoethylmethylphosphonothiolate 161--172
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 50, Number 3, April 15, 1994

                Qian Shu Li and   
               Feng Long Gu and   
                   Au Chin Tang   Quantum chemistry study on B$_{14}$, B,
                                  and B$_{14}$H  . . . . . . . . . . . . . 173--179
            Oleg L. Shcheka and   
       Nickolay V. Dobrodey and   
              Tatyna B. Emelina   Quantum Chemical Study of Catalysts
                                  Based on Oxides of Transition Metals . . 181--188
             Luis Rincón   Aromaticity in Metallacyclobutadienes
                                  from the Perspective of the Valence Bond
                                  Theory . . . . . . . . . . . . . . . . . 189--196
                Xiang-Yang Wang   Orbital Binding Effect in Molecular
                                  Orbital Theory . . . . . . . . . . . . . 197--205
                M. D. Gould and   
                  J. Paldus and   
            J. \vcí\vzek   Quasi-Spin and the Pseudo-Orthogonal
                                  Group in the Hubbard Model . . . . . . . 207--231
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 50, Number 4, May 5, 1994

                        Li Ming   Band structures of Al-doped
                                  superconductors YBa$_2$Cu$_{3 -
                                  x}$Al$_x$O$_{7 + \delta}$  . . . . . . . 233--242
          W\lodzis\law Duch and   
               Jaros\law Meller   On Multireference Superdirect
                                  Configuration Interaction in Third Order 243--271
             Peter Politzer and   
             Jane S. Murray and   
             Jorge M. Seminario   Antiaromaticity in relation to
                                  1,3,5,7-cyclooctatetraene structures . . 273--277
            Boris F. Minaev and   
                Sten Lunell and   
                   G. I. Kobzev   Collision-Induced intensity of the
                                  b\,$^1\Sigma_g^+$--a\,$^1\Delta_g$
                                  transition in molecular oxygen: Model
                                  calculations for the collision complex
                                  O$_2$ $+$ H$_2$  . . . . . . . . . . . . 279--292
           Andrius Bernotas and   
              Julius Kaniauskas   Second Quantization and Coefficients of
                                  Fractional Parentage . . . . . . . . . . 293--315
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 50, Number 5, May 15, 1994

        Stephan P. A. Sauer and   
                Jens Oddershede   Correlated Polarization Propagator
                                  Calculations of Static Polarizabilities  317--332
                  Anna Pohl and   
                Hugh Taylor and   
              Jean-Louis Calais   END (Electron Nuclear Dynamics) with the
                                  Hydrogen Molecule Used as a Model
                                  Problem  . . . . . . . . . . . . . . . . 333--351
               K. Jankowski and   
                K. Kowalski and   
                   P. Jankowski   Multiple Solutions of the
                                  Single-Reference Coupled-Cluster
                                  Equations. I. H$_4$ Model Revisited  . . 353--367
           Douglas J. Klein and   
             Milan Randi\'c and   
              Darko Babi\'c and   
             Nenad Trinajsti\'c   On conjugated--circuit polynomials . . . 369--384
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 50, Number 6, June 5, 1994

        Thomas Bäucker and   
          Martin Klessinger and   
    Mirjana Eckert-Maksi\'c and   
           Zvonimir B. Maksi\'c   The relative stability of the tautomers
                                  of $\alpha$-Hydroxytetronic acid . . . . 385--394
              Wensheng Bian and   
                   Conghao Deng   Direct Solution of the Many-Body
                                  Schrödinger Equation in the
                                  Hyperspherical Formalism: Application of
                                  the HH-GLF Method to the Positronium Ion
                                  e + e --- e+ . . . . . . . . . . . . . . 395--400
                 R. Bianchi and   
              D. Bressanini and   
               P. Cremaschi and   
                   M. Mella and   
                      G. Morosi   A Quantum Monte Carlo Simulation of the
                                  Two-Dimensional H$_2$ Molecule . . . . . 401--410
                   C. Lavin and   
              C. Barrientos and   
                      I. Martin   Relativistic Quantum Defect Calculations
                                  on the Copper Isoelectronic Sequence . . 411--428
         C. Zicovich-Wilson and   
            J. H. Planelles and   
            W. Jaskólski   Spatially Confined Simple Quantum
                                  Mechanical Systems . . . . . . . . . . . 429--444
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii


International Journal of Quantum Chemistry
Volume 51, Number 1, June 15, 1994

           Per-Olov Löwdin   International Journal of Quantum
                                  Chemistry --- a journal devoted to
                                  quantum theory and computations in
                                  chemistry, condensed matter physics, and
                                  biology. Editorial --- program and
                                  policies . . . . . . . . . . . . . . . . 1--2
                Gerd Blanke and   
              Heinz Kleindienst   Nonadiabatic NO Expansions for the
                                  Ground State Wave Function of H$^+_2$    3--11
      Gian Luigi Bendazzoli and   
        Stefano Evangelisti and   
                Laura Gagliardi   Full Configuration Interaction Study of
                                  the Ground State of Closed-Shell Cyclic
                                  PPP Polyenes . . . . . . . . . . . . . . 13--25
            Yuichi Yamamoto and   
               Takeshi Noro and   
                     Kimio Ohno   Ab initio CI calculations on benzene
                                  with an extended basis set . . . . . . . 27--33
            Michaela Ekholm and   
                Henrik Konschin   A Theoretical Investigation of Some
                                  Novel Pilocarpine Prodrugs . . . . . . . 35--51
               Johnny Chang and   
                 Nancy J. Brown   Erratum: Quantum Functional Sensitivity
                                  Analysis for the $3$-D $(J = 0)$ H $+$
                                  H$_2$  . . . . . . . . . . . . . . . . . 53--55
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 51, Number 2, July 5, 1994

   Marco A. Núñez   Accurate Computation of Eigenfunctions
                                  for Screened Coulomb Potentials  . . . . 57--77
            Swapan K. Ghosh and   
                      B. M. Deb   Improved Local Density Functional
                                  Approach for Atomic Systems  . . . . . . 79--85
              Fumihiko Aiga and   
            Kotoku Sasagane and   
                  Reikichi Itoh   Frequency-Dependent
                                  Hyperpolarizabilities in the Brueckner
                                  Coupled-Cluster Theory . . . . . . . . . 87--97
                  N. K. Ray and   
                  R. C. Rastogi   Activation Hardness and Cycloadditions
                                  of Even Linear Polyenes  . . . . . . . . 99--103
                Ravindra Tewari   Protonation-Induced Conformational
                                  Flipping in Hypermodified Nucleic Acid
                                  Base N$^6$-($N$-glycylcarbonyl) Adenine  105--112
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 51, Number 3, July 15, 1994

                 Tom Schork and   
                    Peter Fulde   Calculating excitation energies with the
                                  help of cumulants  . . . . . . . . . . . 113--122
            Joachim J. W\lodarz   Self-dual Phase-Space Representation of
                                  Quantum Mechanics and the Variational
                                  Principle  . . . . . . . . . . . . . . . 123--133
              J. F. Rivas-Silva   The Helium Atom in Its Ground State
                                  Embedded in Strong Magnetic Fields . . . 135--140
         M. Alcolea Palafox and   
                     N. Iza and   
                         M. Gil   Dimer Form of 1,3-Dimethyluracil Studied
                                  by the AM1 Semiempirical Method  . . . . 141--159
       Adrian J. Mulholland and   
             W. Graham Richards   A Comparison of Semiempirical and Ab
                                  Initio Transition States for HF
                                  Elimination in Unimolecular
                                  Decompositions . . . . . . . . . . . . . 161--172
              N. Tyutyulkov and   
                   F. Dietz and   
                D. J. Klein and   
                W. A. Seitz and   
                  T. G. Schmalz   The Band Gap of Alternant 1D
                                  $\pi$-Electron Systems . . . . . . . . . 173--180
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 51, Number 4, August 5, 1994

                Zhongxiang Zhou   An extension of Frost--Musulin and
                                  Möbius--Zimmerman diagrams  . . . . . . . 181--186
        Roman F. Nalewajski and   
                  Janusz Mrozek   Modified valence indices from the
                                  two-particle density matrix  . . . . . . 187--200
               Manoj K. Harbola   A density-functional method for
                                  calculating atomic polarizabilities:
                                  Application to negative ions . . . . . . 201--209
             A. Lüchow and   
                 H. Kleindienst   Accurate upper and lower bounds to the
                                  $^2$S states of the lithium atom . . . . 211--224
               Takeshi Noro and   
           Kazumasa Ohtsuki and   
                 Fukashi Sasaki   Ground-state correlation energy of Ne    225--240
               Jeong Yun Yu and   
             Jae Kwang Shin and   
                   Mu Shik Jhon   The structure of water in human ras
                                  oncogene proteins  . . . . . . . . . . . 241--254
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 51, Number 5, August 15, 1994

                  Paul G. Mezey   Semisimilarity of molecular bodies:
                                  Scaling--nesting similarity measures . . 255--264
                  H. Kawabe and   
               K. Nishikawa and   
                        S. Aono   Path Integral Approach to Correlation
                                  Energy . . . . . . . . . . . . . . . . . 265--283
              Wensheng Bian and   
                   Conghao Deng   Direct Solution of the Many-Body
                                  Schrödinger Equation in the
                                  Hyperspherical Formalism: Formulation of
                                  the CFHH--GLF Method . . . . . . . . . . 285--291
                   P. Dutta and   
            S. P. Bhattacharyya   On exact calculation of response
                                  properties of oscillators in static
                                  electric field: A Fourier grid
                                  Hamiltonian approach. I. One-dimensional
                                  systems  . . . . . . . . . . . . . . . . 293--305
            Micha\l Jaszu\'nski   Linear Response Calculation of Potential
                                  Energy Curves of BH  . . . . . . . . . . 307--312
                Peeter Burk and   
                   Ilmar Koppel   Theoretical Study of Structure and
                                  Basicity of Some Alkali Metal Oxides,
                                  Hydroxides, and Amides . . . . . . . . . 313--318
         H. Razafinjanahary and   
                F. Rogemond and   
                   H. Chermette   Incidence of the muffin-tin
                                  approximation on the electronic
                                  structure of large clusters calculated
                                  by the MS--LSD method: The typical case
                                  of C$_{60}$  . . . . . . . . . . . . . . 319--328
                K. Iyakutti and   
       R. Rajeswara Palanichamy   Electron Crystallization in Two
                                  Dimensions . . . . . . . . . . . . . . . 329--333
                C. Santhosh and   
                   P. C. Mishra   Electrostatic potential and electric
                                  field mapping of some sweeteners of the
                                  suosan series: A search for the
                                  structure--activity relationship . . . . 335--341
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 51, Number 6, September 5, 1994

                    Janos Ladik   Preface to the proceedings of the first
                                  congress of the international society
                                  for theoretical chemical physics . . . . 343--344
             A. Bouferguene and   
                       M. Fares   Some Convergence Aspects of the
                                  One-Center Expansion Methods . . . . . . 345--356
               Joan Cecilia and   
             Josep Galceran and   
       José Salvador and   
                  Jaume Puy and   
                   Francesc Mas   Numerical Procedures in Electrochemical
                                  Simulation . . . . . . . . . . . . . . . 357--367
               F. Colmenero and   
                   C. Valdemoro   Self-Consistent Approximate Solution of
                                  the Second-Order Contracted Schrödinger
                                  Equation . . . . . . . . . . . . . . . . 369--388
            V. E. Van Doren and   
             P. E. Van Camp and   
                      G. Straub   Self-Consistent Second-Order Screening
                                  in Many-Body Theory  . . . . . . . . . . 389--396
    J. M. Garcia De La Vega and   
                      B. Miguel   Orbitals Expanded in Slater Functions
                                  with Single-Exponent by Shell and by
                                  Subshell . . . . . . . . . . . . . . . . 397--405
      Du\vsanka Jane\vzi\vc and   
                     Bojan Orel   Improvement of methods for molecular
                                  dynamics integration . . . . . . . . . . 407--415
               Herbert W. Jones   Developments in Multicenter Molecular
                                  Integrals over STOs Using Expansions in
                                  Spherical Harmonics  . . . . . . . . . . 417--423
                Jacek Karwowski   Statistical Theory of Spectra  . . . . . 425--437
                    J. Konarski   A New Model of a Molecule Based on the
                                  Soft Body  . . . . . . . . . . . . . . . 439--445
              Werner Kutzelnigg   Theory of the Expansion of Wave
                                  Functions in a Gaussian Basis  . . . . . 447--463
                R. Lefebvre and   
                N. Moiseyev and   
                      V. Ryaboy   Thermal Reaction Rates with a Two-Point
                                  Flux-Flux Correlation Function . . . . . 465--472
           Per-Olov Löwdin   Some Current Problems in Theoretical
                                  Chemical Physics to be Solved  . . . . . 473--485
                     V. Mas and   
               J. Planelles and   
               J. Karwowski and   
                    F. Rajadell   Statistical Properties of Spin-Adapted
                                  Reduced Hamiltonians . . . . . . . . . . 487--497
                 David A. Micha   Temporal Rearrangement of Electronic
                                  Densities in Slow Atomic Collisions  . . 499--518
           Masataka Nagaoka and   
           Yoshishige Okuno and   
              Naoto Yoshida and   
                   Tokio Yamabe   A Microscopic Theory for Solution
                                  Chemical Reactions: Introduction of
                                  Reactant and Medium Structures into
                                  Generalized Langevin Equation Formalism  519--527
           C. A. Nicolaides and   
            T. H. Mercouris and   
                Y. Komninos and   
               I. D. Petsalakis   Many-Electron, Many-Photon Theory of
                                  Nonstationary States . . . . . . . . . . 529--537
         János Pipek and   
                     Imre Varga   Mathematical Characterization and Shape
                                  Analysis of Localized, Fractal, and
                                  Complex Distributions in Extended
                                  Systems  . . . . . . . . . . . . . . . . 539--553
         G. G. De Polavieja and   
                 F. Borondo and   
                   R. M. Benito   Quantum Phase-Space Densities for a
                                  Quartic Oscillator . . . . . . . . . . . 555--567
   Katarzyna Tkacz-\'Smiech and   
                 W. S. Ptak and   
          A. Kole\.zy\'nski and   
                   J. Mrugalski   Functional derivative $\delta E / \delta
                                  \rho$ in calculation of chemical
                                  potential for the Kohn--Sham electronic
                                  system . . . . . . . . . . . . . . . . . 569--575
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii


International Journal of Quantum Chemistry
Volume 52, Number 1, September 15, 1994

               Pere Alemany and   
              Juan J. Novoa and   
                 Lars Bengtsson   A comparative study on the structure of
                                  M$_2$Se and M$_2$I$^+$ (M $=$ Ag, Au)
                                  using pseudopotentials and full ab
                                  initio methods . . . . . . . . . . . . . 1--8
José Luis Andrés and   
        Juan Bertrán and   
               Miquel Duran and   
                    Josep Marti   Vibrational Stark Effect and Vibrational
                                  Static Electric Properties of N$_2$O . . 9--15
János G. Ángyán and   
              Christophe Chipot   A Comprehensive Approach to Molecular
                                  Charge Density Models: From Distributed
                                  Multipoles to Fitted Atomic Charges  . . 17--37
                D. Beljonne and   
                   Z. Shuai and   
            J. L. Brédas   Theoretical Evolution of the Third-Order
                                  Molecular Polarizabilities as a Function
                                  of Chain Length in Thiophene and Pyrrole
                                  Oligomers  . . . . . . . . . . . . . . . 39--48
              J. Broeckhove and   
                W. Keutgens and   
              L. Lathouwers and   
                  P. Van Leuven   Application of the GCA to a Series of
                                  Curve Crossing Topologies  . . . . . . . 49--57
                   M. Couty and   
                 B. Lévy   On the Determination of Effective
                                  One-Electron Hamiltonians to be Used for
                                  Studying Large Molecules . . . . . . . . 59--70
                  C. Daniel and   
                M. C. Heitz and   
                    L. Lehr and   
           T. Schröder and   
                     B. Warmuth   Dynamics of Photochemical Reactions:
                                  Simulation by Quantum Calculations for
                                  Transition Metal Hydrides  . . . . . . . 71--88
                    C. Dehu and   
            J. L. Brédas   Theoretical Study of the Conjugation
                                  Length Effect on the Electronic and
                                  Second-Order Nonlinear Optical
                                  Properties of Amino-Nitro
                                  Diphenylacetylenes . . . . . . . . . . . 89--96
          Alessandro Fortunelli   Ab initio calculations of isotropic
                                  hyperfine coupling constants in
                                  $\beta$-ketoenolyl radicals  . . . . . . 97--108
                Zhen-Min Hu and   
                 Chang-Guo Zhan   MBOHO Calculations of C-H Stretching
                                  Frequencies in Hydrocarbons and
                                  Heterosubstituted Hydrocarbons . . . . . 109--116
                    A. Jenichen   Ab Initio Calculations to the Reactions
                                  of HF and HCl with Si(OH)$_4$ and
                                  (HO)$_3$ SiOSi(OH)$_3$: Modeling of
                                  SiO$_2$ Etching Reactions  . . . . . . . 117--125
                   E. Kapuy and   
            F. Bogár and   
                      E. Tfirst   Application of Many-Body Perturbation
                                  Theory in the Localized Representation
                                  for the All-trans Conjugated Polyenes    127--133
                Sten Lunell and   
           Christer Enkvist and   
              Martin Agback and   
            Svante Svensson and   
         Paul A. Brühwiler   Core Photoionization Satellites in
                                  Fullerene and Related Model Systems  . . 135--146
                   Mihaly Mezei   Iso-Energy Cutoff for the Calculation of
                                  Interionic Potential of Mean Force in
                                  Water  . . . . . . . . . . . . . . . . . 147--152
               W. T. Raynes and   
                J. Geertsen and   
                  J. Oddershede   Nuclear spin--spin coupling and nuclear
                                  motion . . . . . . . . . . . . . . . . . 153--163
            Alberto Requena and   
            Mercedes Alacid and   
             Adolfo Bastida and   
    Jo\'se Zúñiga   A Vibrational Hamiltonian Model for
                                  Triatomic Molecules Based on the Kratzer
                                  and Poschl Teller Potentials . . . . . . 165--175
               Carme Rovira and   
              Pere Constans and   
              M.-H. Whangbo and   
                  Juan J. Novoa   Theoretical study of the structure and
                                  vibrational spectra of the (H$_2$O)$_2$
                                  \ldotsHF and H$_2$O \ldots(HF)$_2$
                                  molecular complexes  . . . . . . . . . . 177--189
                 O. Schwalm and   
                   J. Weber and   
                  B. Minder and   
                      A. Baiker   Theoretical Investigation of the
                                  Enantioselective Hydrogenation of
                                  $\alpha$-Ketoesters over Pt/Alumina
                                  Modified with Cinchonidine . . . . . . . 191--197
             Amin Sutjianto and   
            Ravindra Pandey and   
                J. Manuel Recio   Structure and stability of BN
                                  microclusters: Ab initio calculations
                                  for (BN)$_n$ $(n = 2{\rm --}4)$  . . . . 199--210
             Miroslav Urban and   
              John D. Watts and   
             Rodney J. Bartlett   On the Accuracy of Molecular Properties
                                  by Coupled-Cluster Methods for Some
                                  Difficult Examples: Oxygen Atom, Iron
                                  Atom, and Cyano Radical  . . . . . . . . 211--225
            L. Zülicke and   
                  Ch. Zuhrt and   
               X. Chapuisat and   
               C. Saint-Esp\`es   Internal Dynamics of Simple Floppy
                                  Molecules  . . . . . . . . . . . . . . . 227--245
                    N. H. March   The Role of the Bond Midpoint Electron
                                  Density in Homonuclear Molecular Binding 247--265
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 52, Number 2, October 5, 1994

                Yuriko Aoki and   
        Sándor Suhai and   
                  Akira Imamura   A Density Functional Elongation Method
                                  for the Theoretical Synthesis of
                                  Aperiodic Polymers . . . . . . . . . . . 267--280
            Jordi Casanovas and   
               Amparo Lorda and   
               Carmen Sousa and   
                 Francesc Illas   Character of the Electronic Ground State
                                  and of Charge-Transfer Excited States in
                                  Ionic Solids: An Ab Initio Cluster Model
                                  Approach . . . . . . . . . . . . . . . . 281--293
            R. A. Evarestov and   
             I. I. Tupitsin and   
                 V. A. Veryazov   Quantum Chemical Calculation of Nickel
                                  and Copper Atomic Valencies in
                                  Crystalline Oxides . . . . . . . . . . . 295--299
                A. Gadomski and   
                     J. \Luczka   Some Remarks Concerning Spherulitic
                                  Growth . . . . . . . . . . . . . . . . . 301--308
              Akira Imamura and   
                Yuriko Aoki and   
          Kazushi Nishimoto and   
             Youji Kurihara and   
                 Atsuhiro Nagao   Calculations of the Electronic Structure
                                  of Various Aperiodic Polymers by an
                                  Elongation Method  . . . . . . . . . . . 309--319
          A. Kole\.zy\'nski and   
                 W. S. Ptak and   
       Katarzyna Tkacz-\'Smiech   Effective Crystal Field Approach to the
                                  Binding Energy Calculation of Alkaline
                                  Metals . . . . . . . . . . . . . . . . . 321--328
           Victor A. Kuprievich   Alternating Charge Densities, Peierls
                                  Distortion, and Charge-Conjugation
                                  Symmetry in Correlated One-Dimensional
                                  Diatomic Systems . . . . . . . . . . . . 329--337
              Shyi-Long Lee and   
                 Chung-Kung Lee   Simulation of Diffusion-Limited
                                  Aggregation and Reactions Over Its
                                  Surfaces . . . . . . . . . . . . . . . . 339--352
                        P. Otto   Recent Developments in the Theoretical
                                  Design of Low-Gap Polymers and Their
                                  Nonlinear Optical Properties . . . . . . 353--364
                Eliseo Ruiz and   
           Santiago Alvarez and   
                   Pere Alemany   Electronic Structure and Properties of
                                  Hexagonal Wurtzite-type SiC  . . . . . . 365--373
     Francesc Sagués and   
 Laura López-tom\`as and   
                 Jordi Mach and   
              Ramon Reigada and   
      Pedro Pablo Trigueros and   
            Eudald Vilaseca and   
               Josep Claret and   
                   Francesc Mas   Disordered Grown Systems: Generation and
                                  Fractal Analysis Electrodeposition . . . 375--394
            Sándor Suhai   Cooperativity and Electron Correlation
                                  Effects on Hydrogen Bonding in Infinite
                                  Systems  . . . . . . . . . . . . . . . . 395--412
               I. I. Ukrainskii   Electron Correlations and Pairing in
                                  Low-Dimensional Systems  . . . . . . . . 413--423
               Duane C. Wallace   Statistical Mechanical Theory of Liquid
                                  Entropy  . . . . . . . . . . . . . . . . 425--435
          Roland G. Winkler and   
             Anja Gerstmair and   
             Peter Reineker and   
         Tsunetoshi Matsuda and   
                     Do Y. Yoon   Molecular Dynamics Simulations of
                                  $n$-Alkane Melts Confined Between Solid
                                  Surfaces . . . . . . . . . . . . . . . . 437--456
                  B. Bor\vstnik   The Character of the Correlations in DNA
                                  Sequences  . . . . . . . . . . . . . . . 457--463
          Martina Kieninger and   
               Sädor Suhai   Density Functional Studies on
                                  Hydrogen-Bonded Complexes  . . . . . . . 465--478
                 Yasushi Mikami   Evaluation of Electronic Matrix Elements
                                  of Long-Range Electron Transfer in
                                  Proteins by the Recursive Residue
                                  Generation Method  . . . . . . . . . . . 479--490
                Yuan-jie Ye and   
             János Ladik   Theory of Hopping Conductivity of
                                  Proteins . . . . . . . . . . . . . . . . 491--506
                 P. Decleva and   
                 M. Brosolo and   
                  A. Lisini and   
                      M. Venuti   Continuum wave functions by
                                  least-squares scheme in a B-spline
                                  basis: Multicenter and multielectron
                                  formulations . . . . . . . . . . . . . . 507--514
                 R. Guantes and   
                 F. Borondo and   
       Charles Jaffé and   
          S. Miret-Artés   The Onset of Classical Chaos in
                                  Atom--Surface Scattering . . . . . . . . 515--525
                  A. Lisini and   
                G. Fronzoni and   
                     P. Decleva   Theoretical Study of Many-Body Effects
                                  in the Photoelectron Spectra of
                                  Unsaturated Hydrocarbons . . . . . . . . 527--548
             Adriana Lisini and   
                  Piero Decleva   Calculation of Excitation and
                                  Photoionization Spectra by
                                  Quasi-Degenerate Perturbation Theory . . 549--562
  Péter R. Surján   The Interaction of Chemical Bonds. III.
                                  Perturbed Strictly Localized Geminals in
                                  LMO Basis  . . . . . . . . . . . . . . . 563--574
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 52, Number 3, October 15, 1994

           Hiroshi Ichikawa and   
                Hirotaka Kagawa   Analysis of Chemical Phenomena by
                                  Solving Constrained Hartree--Fock
                                  Equation. I. Method and Application to
                                  Resonance Energy in Linear Polyenes  . . 575--591
                   Shan-Tao Lai   Computation of Algebraic Formulas for
                                  Wigner 3-j, 6-j, and 9-j Symbols by
                                  Maple  . . . . . . . . . . . . . . . . . 593--607
   Julio Marañtón   Path Integral's Semiclassical
                                  Quantification . . . . . . . . . . . . . 609--616
                 E. E. Mola and   
                C. A. Paola and   
                  J. L. Vicente   Potential-Barrier Model at Metal
                                  Surfaces: Thin Films and Its Dependence
                                  on the Film Thickness  . . . . . . . . . 617--627
           Buddhadeb Mallik and   
                Sambhu N. Datta   Semiempirical quantum chemical treatment
                                  of the standard reduction potentials of
                                  quinone and plastoquinone in water . . . 629--649
     Ma. J. Rioseras-Garcia and   
         J. Ma. Hernando-Huelmo   Theoretical Conformational Study of the
                                  Stabilities and Geometries of [2,2]
                                  (2,7) naphthalenophane-1,11-diene and
                                  Related Compounds  . . . . . . . . . . . 651--655
                X. L. Liang and   
                D. E. Ellis and   
             O. V. Gubanova and   
              B. M. Hoffman and   
                R. L. Musselman   Electronic Structure and Optical
                                  Properties of a Tin-Encapsulated Nickel
                                  Porphyrazine Compound  . . . . . . . . . 657--671
                     Jun Li and   
                Jikang Feng and   
                  Chiachung Sun   Calculations on the Spectra and
                                  Nonlinear Third-Order Optical
                                  Susceptibility of C$_{70}$ . . . . . . . 673--680
        James R. Rabinowitz and   
              Stephen B. Little   Comparison of Quantum Mechanical Methods
                                  to Compute the Biologically Relevant
                                  Reactivities of Cyclopenta-Polycyclic
                                  Aromatic Hydrocarbons  . . . . . . . . . 681--691
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 52, Number 4, November 5, 1994

                P. Fantucci and   
                       N. Russo   Introduction to the 1993 Como meeting    693--694
              Yury Abashkin and   
                 Nino Russo and   
               Marirosa Toscano   Transition States and Energy Barriers
                                  from Density Functional Studies:
                                  Representative Isomerization Reactions   695--704
      Alessandro Fortunelli and   
                Oriano Salvetti   An Analysis of the Integrand Occurring
                                  in Correlation Energy Functionals  . . . 705--710
         Robert Van Leeuwen and   
             Evert Jan Baerends   An Analysis of Nonlocal Density
                                  Functionals in Chemical Bonding  . . . . 711--730
                 Liqun Deng and   
                    Tom Ziegler   The Determination of Intrinsic Reaction
                                  Coordinates by Density Functional Theory 731--765
          A. Mañanes and   
                M. Membrado and   
              A. F. Pacheco and   
           J. Sañudo and   
            L. C. Balbás   A Mass Formula for the Energy of Metal
                                  Clusters . . . . . . . . . . . . . . . . 767--797
                 A. Goursot and   
            I. Pápai and   
                     C. A. Daul   Numerical Grids For Density Functional
                                  Calculations of Molecular Properties . . 799--807
                     N. Sukumar   Density Functional Theory for
                                  Jahn--Teller Systems . . . . . . . . . . 809--816
         Piercarlo Fantucci and   
                Stefano Polezzo   Direct Minimization of the Energy in
                                  Density Functional Theory  . . . . . . . 817--827
                  M. Moreno and   
             M. T. Barriuso and   
                 J. A. Aramburu   The Dependence of $10D_q$ upon the
                                  Metal-Ligand Distance, $R$. for
                                  Transition-Metal Complexes. What is Its
                                  Microscopic Origin?  . . . . . . . . . . 829--835
               William H. Green   Predictive Chemical Kinetics: Density
                                  Functional and Hartree--Fock
                                  Calculations on Free-Radical Reaction
                                  Transition States  . . . . . . . . . . . 837--847
                E. Clementi and   
               D. W. M. Hofmann   Coulomb-Hole--Hartree--Fock functional   849--865
                    Claude Daul   Density Functional Theory Applied to the
                                  Excited States of Coordination Compounds 867--877
           Leif A. Eriksson and   
         Vladimir G. Malkin and   
            Olga L. Malkina and   
              Dennis R. Salahub   The Effects of Nonlocal Gradient
                                  Corrections in Density Functional
                                  Calculations of Hydrocarbon Radical
                                  Hyperfine Structures . . . . . . . . . . 879--901
         Alessandro Bencini and   
     Myriam G. Uytterhoeven and   
               Claudia Zanchini   Electronic structure of paramagnetic
                                  clusters of transition metal ions. 3.
                                  Magnetic properties and scattered wave
                                  description of the electronic structure
                                  of the hexanuclear octahedral cluster
                                  [Fe$_6$ ($\mu_3$-S)$_8$ (PEt$_3$)$_6$]
                                  (BPh$_4$)$_2$  . . . . . . . . . . . . . 903--918
               G. H. Grosch and   
                 B. Freytag and   
                K.-J. Range and   
                U. Rössler   Ground-State Properties of Cd$_x$Sn${1 -
                                  x}$Te: The Role of $d$-Electrons . . . . 919--926
Frédéric Bouyer and   
       Gérard Picard and   
          Jean-Jacques Legendre   Geometrical and Spectroscopical
                                  Characterizations of Some Complex
                                  Entities of Aluminum(III) with Fluoride
                                  Ions by LDF-Based Calculations . . . . . 927--934
     Cristina Suárez and   
             Alfredo Aguado and   
       César Tablero and   
                Miguel Paniagua   Application of Second-Order Density
                                  Functional Methods to the Calculation of
                                  the LiFH Potential Energy Surface  . . . 935--945
    J. M. Garcia de la Vega and   
           E. San Fabián   Symmetry Breaking and Its Influence on
                                  the Correlation Energy for CF$_4$$^+$
                                  and CF$_3$$^{2+}$ Ions . . . . . . . . . 947--956
                R. Kaschner and   
                     G. Seifert   Investigations of Hydrogen-Bonded
                                  Systems: Local Density Approximation and
                                  Gradient Corrections . . . . . . . . . . 957--961
            Vincenzo Barone and   
                Carlo Adamo and   
                     Nino Russo   Density functional theory: An effective
                                  theoretical tool for the study of
                                  $\sigma$ radicals  . . . . . . . . . . . 963--971
           René Fournier   Bonding of Acetylene to Copper Atom,
                                  Dimer, and Trimer  . . . . . . . . . . . 973--985
             Pietro Cortona and   
 Andrea Villafiorita Monteleone   Self-Consistent Calculations of Total
                                  Energies and Charge Densities of Solids
                                  Without Solving the Band-Structure
                                  Problem  . . . . . . . . . . . . . . . . 987--992
              N. A. Cordero and   
            O. V. Gritsenko and   
                   A. Rubio and   
        L. C. Balbás and   
                   J. A. Alonso   Ionization Potentials of Atoms
                                  Calculated with a Nonlocal Exchange and
                                  a Local Correlation Functional . . . . . 993--1010
              Yuri Abashkin and   
                Franca Mele and   
                 Nino Russo and   
               Marirosa Toscano   Density Functional Treatment of
                                  Water-Carbon Dioxide van der Waals
                                  Complex  . . . . . . . . . . . . . . . . 1011--1015
             Ewa Broc\lawik and   
              Dennis R. Salahub   On the Electronic Structure of MoO:
                                  Spin-Polarized Density Functional
                                  Calculations of Spectroscopic Properties
                                  of Low-Lying Quintet, Triplet, and
                                  Septet States  . . . . . . . . . . . . . 1017--1026
       E. San Fabián and   
         F. Moscardó and   
J. M. Pérez-Jordá   Applicability to Atoms of a Large Set of
                                  Correlation Energy Functionals . . . . . 1027--1038
                    F. Bohr and   
               H. Chermette and   
        M. F. Ruiz-López   A Density Functional Study of
                                  Pseudotetrahedral Metal-Nitrosyl
                                  Complexes  . . . . . . . . . . . . . . . 1039--1049
                R. Valiente and   
             J. A. Aramburu and   
             M. T. Barriuso and   
                      M. Moreno   An insight into optical and EPR
                                  properties of AgCl and AgF complexes
                                  through MS--X$\alpha$ and SCCEH
                                  calculations . . . . . . . . . . . . . . 1051--1065
                   A. Forni and   
             G. Wiesenekker and   
             E. J. Baerends and   
               G. F. Tantardini   The Chemisorption of Hydrogen on
                                  Cu(111): a Dynamical Study . . . . . . . 1067--1080
                 Ihsan Boustani   Systematic LSD Investigations on
                                  Cationic Boron Clusters: B$_n$$^+$ $(n =
                                  2{\rm--14})$ . . . . . . . . . . . . . . 1081--1111
             Masahiko Hirao and   
                   Tsuyoshi Uda   First Principles Calculation of the
                                  Optical Properties and Stability of
                                  Hydrogenated Silicon Clusters  . . . . . 1113--1119
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 52, Number 5, November 15, 1994

  Ramóan M. Parrondo and   
    Padeleimon Karafiloglou and   
  Enrique Sánchez Marcos   Natural Polyelectron Population Analysis 1127--1144
                 Jiahu Wang and   
           Vedene H. Smith, Jr.   Evaluation of Cross Sections for X-ray
                                  and High-Energy Electron Scattering from
                                  Molecular Systems  . . . . . . . . . . . 1145--1151
        Roman F. Nalewajski and   
Sebastiãto J. Formosinho and   
AntÓnio J. C. Varandas and   
                  Janusz Mrozek   Quantum Mechanical Valence Study of a
                                  Bond-Breaking-Bond-Forming Process in
                                  Triatomic Systems  . . . . . . . . . . . 1153--1176
             L. Kantorovich and   
                A. Stashans and   
                 E. Kotomin and   
                P. W. M. Jacobs   Quantum Chemical Simulations of Hole
                                  Self-Trapping in Semi-Ionic Crystals . . 1177--1198
            V. A. Telezhkin and   
               A. A. Rafalovich   Improved Tight-Binding Method  . . . . . 1199--1218
                 S. G. Christov   Two Types of Kramers Rate Equations for
                                  Reactions in Condensed Media . . . . . . 1219--1228
                       Ulf Ryde   The Coordination Chemistry of the
                                  Catalytic Zinc Ion in Alcohol
                                  Dehydrogenase Studied by Ab Initio
                                  Quantum Chemical Calculations  . . . . . 1229--1243
                      Anonymous   Announcement . . . . . . . . . . . . . . 1245--1245
           Per-Olov Löwdin   Announcement . . . . . . . . . . . . . . 1247--1247
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmi

International Journal of Quantum Chemistry
Volume 52, Number 6, December, 1994

                  W. Hierse and   
                 P. M. Oppeneer   Fast and Stable Algorithm for the
                                  Analytical Computation of Two-Center
                                  Coulomb and Overlap Integrals over
                                  Slater-Type Orbitals . . . . . . . . . . 1249--1265
               Peter \vZit\vnan   Lower and Upper Bounds of the Energy
                                  Spectrum for Potentials with Multiminima 1267--1271
                 V. Nolting and   
                 W. S. Verwoerd   Extrapolation of Real-Space Quantum
                                  Chemical Calculations from Finite-Size
                                  Super Cells to the Ideal Infinite
                                  System. I. Theory  . . . . . . . . . . . 1273--1285
                 V. Nolting and   
                 W. S. Verwoerd   Extrapolation of Real-Space Quantum
                                  Chemical Calculations from Finite-Size
                                  Super Cells to the Ideal Infinite
                                  System. II. Application to
                                  One-Dimensional Polymers . . . . . . . . 1287--1299
                  M. Kibler and   
             L. G. Mardoyan and   
                 G. S. Pogosyan   On a Generalized Kepler--Coulomb System:
                                  Interbasis Expansions  . . . . . . . . . 1301--1316
           Debasis Sengupta and   
                  A. K. Chandra   Role of Tunneling of Hydrogen in
                                  Photoenolization of a Ketone . . . . . . 1317--1328
     Antonio Márquez and   
Maria José Capitán and   
José Antonio Odriozola and   
   Javier Fernández Sanz   Spectroscopic properties and potential
                                  energy curves of some low-lying
                                  electronic states of AlO, AlO$^+$, LaO,
                                  and LaO$^+$: An ab initio CASSCF study   1329--1338
           Hiroshi Takeuchi and   
            Makoto Nakagawa and   
             Takayuki Saito and   
                 Toru Egawa and   
             Kiyoshi Tanaka and   
           Shigehiro Konaka and   
           Toshiyuki Mitsuhashi   X-Ray Scattering by Water Molecules
                                  Studied by Using Synchrotron Radiation   1339--1348
             Ya. I. Delchev and   
               R. L. Pavlov and   
                 A. Pavlova and   
             L. P. Marinova and   
                   Jean Maruani   A Semiclassical Density Functional
                                  Evaluation of the Smoothly Varying Part
                                  of the Hartree--Fock Binding Energy in
                                  Atoms  . . . . . . . . . . . . . . . . . 1349--1368
                       J. Meyer   Construction of Linearly Independent
                                  Relativistic Symmetry Orbitals for
                                  Finite Double-Point Groups Including
                                  Time Reversal Symmetry . . . . . . . . . 1369--1372
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 52, Number S21, February 12--19, 1994

            N. Y. Öhrn and   
                J. R. Sabin and   
                   M. C. Zerner   Introduction . . . . . . . . . . . . . . 1--2
                    Dan W. Urry   Postulates for protein (hydrophobic)
                                  folding and function . . . . . . . . . . 3--15
                  Jian Wang and   
            Aatto Laaksonen and   
            Russell J. Boyd and   
                 Rongshi Li and   
              Patrick S. Farmer   Ab initio and molecular dynamics study
                                  of dibenzotricyclic calcium antagonists:
                                  A rigid model approach . . . . . . . . . 17--31
               C. Scharnagl and   
             J. Hettenkofer and   
                  S. F. Fischer   Proton release pathway in
                                  bacteriorhodopsin: Molecular dynamics
                                  and electrostatic calculations . . . . . 33--56
            Christine Culot and   
            Francois Durant and   
            David H. Mosley and   
           Jean Marie Andre and   
          Daniel P. Vercauteren   Conformational analyses of the
                                  polymorphism of triglycerides  . . . . . 57--77
                  Michael Ramek   Ab initio SCF investigation of the
                                  intramolecular hydrogen bonding in
                                  $\epsilon$-aminohexanoic acid  . . . . . 79--93
           Tricia N. Lively and   
           Marcus W. Jurema and   
              George C. Shields   Hydrogen bonding of nucleotide base
                                  pairs: Application of the PM3 method . . 95--107
            J. Raul Grigera and   
           Tomas S. Grigera and   
          Eduardo I. Howard and   
               Alberto Podjarny   Molecular dynamics simulation of crystal
                                  water with X-ray constraints . . . . . . 109--116
Gérard Bernardinelli and   
         Charles W. Jefford and   
              Djordje Maric and   
              Colin Thomson and   
                  Jacques Weber   Computational studies of the structures
                                  and properties of potential antimalarial
                                  compounds based on the 1,2,4-trioxane
                                  ring structure. I. Artemisinin-like
                                  molecules  . . . . . . . . . . . . . . . 117--131
            A. J. Wilkinson and   
                   D. Timms and   
               R. H. Davies and   
             K. J. Broadley and   
                    D. R. Kelly   Distortion and energetics in the agonist
                                  conformation bound phenoxypropanolamine
                                  agents in the $\beta_1$-adrenoceptor . . 133--156
            I. A. Il'icheva and   
            E. V. Terekhova and   
            S. Yu. Tsybenko and   
             A. G. Kunitzin and   
               V. L. Florentiev   PNA complexes of polynucleotides and
                                  polyamides: Structure of two- and
                                  three-stranded chimeric helices revealed
                                  by conformational analysis . . . . . . . 157--172
                   Emil Pop and   
              Ming-Ju Huang and   
         Marcus E. Brewster and   
                 Nicholas Bodor   Stability of the 1,3-substituted
                                  1,4-dihydropyridines: Substituent
                                  effects on the acid catalyzed hydration
                                  and oxidation reactions  . . . . . . . . 173--180
              Ming-Ju Huang and   
              Nicholas S. Bodor   Quantitative structure--inhibitory
                                  activity relationships of substituted
                                  phenols on \em Bacillus subtilis spore
                                  germination  . . . . . . . . . . . . . . 181--185
               Yu. V. Rubin and   
              Yu. P. Blagoy and   
              V. A. Bokovoy and   
             V. S. Leontiev and   
                      R. G. Lee   The investigation of structural
                                  transitions and energy transfer in DNA
                                  solution in range 4.2--273K using
                                  6-thioguanine  . . . . . . . . . . . . . 187--194
              David E. Watt and   
                Ali S. Alkharam   Charged particle track structure
                                  parameters for application in radiation
                                  biology and radiation chemistry  . . . . 195--207
                  James W. King   Correlation of the partition coefficient
                                  with the molecular transform index in
                                  series of organophosphorus compounds . . 209--214
                 Milan Randi\'c   Curve-fitting paradox  . . . . . . . . . 215--225
Gábor Náaray-Szabó and   
        Gergely Tóth and   
    György G. Ferenczy and   
            Gábor Csonka   The neglect of diatomic differential
                                  overlap (NDDO) fragment self-consistent
                                  field method for the treatment of very
                                  large covalent systems . . . . . . . . . 227--236
                      Anonymous   1994 Sanibel Symposia list of
                                  participants . . . . . . . . . . . . . . 237--251
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmi

International Journal of Quantum Chemistry
Volume 52, Number S28, February 12--19, 1994

            N. Y. Öhrn and   
                J. R. Sabin and   
                   M. C. Zerner   Introduction . . . . . . . . . . . . . . 1--2
                      Anonymous   On the occasion of Yngve Öhrn's 60th
                                  birthday . . . . . . . . . . . . . . . . 3--5
                 Jan Linderberg   Correlation and propagation in time  . . 7--10
         Agustín Diz and   
                Yngve Öhrn   Electron--nuclear dynamics of molecular
                                  systems  . . . . . . . . . . . . . . . . 11--21
           V. G. Zakrzewski and   
                    J. V. Ortiz   Semidirect algorithms in electron
                                  propagator calculations  . . . . . . . . 23--27
          Milan N. Medikeri and   
                Manoj K. Mishra   Treatment of molecular resonances using
                                  the bi-orthogonal dilated electron
                                  propagator with application to the
                                  $^2\Pi_g$ shape resonance in e--N$_2$
                                  scattering . . . . . . . . . . . . . . . 29--37
         J. E. Pérez and   
               H. H. Cuenya and   
                F. S. Ortiz and   
            R. H. Contreras and   
                H. Grinberg and   
              C. G. Giribet and   
      M. C. Ruiz De Azúa   Evaluation of integrals appearing in the
                                  Hylleraas CI method by expanding
                                  $1/r_{ij}$ in terms of a complete basis
                                  set  . . . . . . . . . . . . . . . . . . 39--48
     Herbert F. M. Da Costa and   
                 David A. Micha   Self-consistent coupling of atomic
                                  orbitals to a moving charge  . . . . . . 49--64
              Tsin-Fu Jiang and   
                  Jian-Min Yuan   Aspects related to quantum studies of
                                  multiphoton excitation and dissociation
                                  of diatomic molecules  . . . . . . . . . 65--76
                   R. K. Nesbet   Electron scattering mechanisms in giant
                                  magnetoresistance computed by the LACO
                                  full-potential method  . . . . . . . . . 77--84
           Antonio Lagan\`a and   
            Osvaldo Gervasi and   
           Ranieri Baraglia and   
             Domenico Laforenza   From parallel to distributed computing
                                  for reactive scattering calculations . . 85--102
               Hongbin Zhan and   
              Yinchun Zhang and   
                  Peter Winkler   The calculation of Feshbach resonances
                                  using coupled propagator equations . . . 103--111
                   Osman Atabek   Isotope effects in laser-induced
                                  multiphoton molecular dynamics . . . . . 113--127
                C. T. White and   
              S. B. Sinnott and   
             J. W. Mintmire and   
              D. W. Brenner and   
                D. H. Robertson   Chemistry and phase transitions from
                                  hypervelocity impacts  . . . . . . . . . 129--137
                  U. Taneri and   
                      J. Paldus   Evaluation of group theoretical
                                  characteristics using the symbolic
                                  manipulation language MAPLE  . . . . . . 139--154
          Raymond F. Bishop and   
                      Yang Xian   The coupled cluster theory of quantum
                                  lattice systems  . . . . . . . . . . . . 155--172
              J. Broeckhove and   
                   B. Feyen and   
                  P. Van Leuven   Influence of rotation on multiphoton
                                  processes in HF  . . . . . . . . . . . . 173--180
          Michael T. Benson and   
          Thomas R. Cundari and   
                 Yueping Li and   
             Lynn A. Strohecker   Effective core potential study of
                                  multiply bonded transition metal
                                  complexes of the heavier main group
                                  elements . . . . . . . . . . . . . . . . 181--194
              John D. Watts and   
             Rodney J. Bartlett   Coupled-cluster singles, doubles, and
                                  triples calculations with Hartree--Fock
                                  and Brueckner orbital reference
                                  determinants: A comparative study  . . . 195--203
              Ephraim Eliav and   
                 Uzi Kaldor and   
              Yasuyuki Ishikawa   Relativistic coupled cluster theory
                                  based on the no-pair
                                  Dirac--Coulomb--Breit Hamiltonian:
                                  Relativistic pair correlation energies
                                  of the Xe atom . . . . . . . . . . . . . 205--214
           Minhhuy Hô and   
           Hartmut Schmider and   
       Kenneth E. Edgecombe and   
           Vedene H. Smith, Jr.   Topological analysis of valence electron
                                  charge distributions from semiempirical
                                  and ab initio methods  . . . . . . . . . 215--226
                  P. Csavinszky   Convergence of a sequence of lower
                                  bounds for $\langle 1/r \rangle$ for the
                                  noble gas, alkali, and alkaline earth
                                  atoms  . . . . . . . . . . . . . . . . . 227--230
          Andrés Cedillo   A new representation for ground states
                                  and its Legendre transforms  . . . . . . 231--240
Marco A. Núñez and   
           Gustavo B. Izquierdo   New approximation to the bound states of
                                  Schrödinger operators with Coulomb
                                  interaction  . . . . . . . . . . . . . . 241--250
                  Dieter Schuch   On a form of nonlinear dissipative wave
                                  mechanics valid in position- and
                                  momentum-space . . . . . . . . . . . . . 251--259
                   A. Palma and   
                L. Sandoval and   
               M. Martín   Franck--Condon factors and squeezed
                                  states . . . . . . . . . . . . . . . . . 261--264
                  Sylvio Canuto   Extreme electron correlation effects on
                                  the electric properties of atomic anions 265--270
                Mark J. Hagmann   Effects of the finite duration of
                                  quantum tunneling in laser-assisted
                                  scanning tunneling microscopy  . . . . . 271--282
                J. A. Nobel and   
              John R. Sabin and   
                  S. B. Trickey   Theoretical ion implantation profiles
                                  for low energy protons under channeling
                                  conditions . . . . . . . . . . . . . . . 283--297
                  Jin Z. Wu and   
              S. B. Trickey and   
              John R. Sabin and   
                       J. Nobel   Energy depositions of protons in
                                  allotropic carbon ultrathin films  . . . 299--308
         Robert C. Morrison and   
       Christopher M. Dixon and   
           Jerry R. Mizell, Jr.   Examination of the limits of accuracy of
                                  the extended Koopmans' theorem
                                  ionization potentials into excited
                                  states of ions of LiH, He$_2$, and
                                  Li$_2$ . . . . . . . . . . . . . . . . . 309--314
                    A. Rauk and   
                 T. B. Freedman   Chiroptical techniques and their
                                  relationship to biological molecules,
                                  big or small . . . . . . . . . . . . . . 315--338
      Geerd H. F. Diercksen and   
              Mati Karelson and   
                Toomas Tamm and   
              Michael C. Zerner   Multicavity SCRF calculation of ion
                                  hydration energies . . . . . . . . . . . 339--348
          Karl N. Kirschner and   
              George C. Shields   Quantum-mechanical investigation of
                                  large water clusters . . . . . . . . . . 349--360
Ricardo Bicca De Alencastro and   
   Joaquim D. Da Motta Neto and   
              Michael C. Zerner   Solvent effects on the electronic
                                  spectrum of Reichardt's dye  . . . . . . 361--377
              Tadeusz Pluta and   
                 Jozef Noga and   
             Rodney J. Bartlett   Determination of higher electric
                                  polarizability tensors from unrelaxed
                                  coupled cluster density matrix
                                  calculations of electric multipole
                                  moments  . . . . . . . . . . . . . . . . 379--393
            Paras N. Prasad and   
                Shashi P. Karna   Nonlinear optical effects in molecules
                                  and polymers: Issues and opportunities   395--410
              Zachary H. Levine   Calculation of optical second-harmonic
                                  susceptibilities and optical activity
                                  for crystals . . . . . . . . . . . . . . 411--419
                    N. H. March   The relation between magnetism and
                                  electronic transport properties in
                                  strongly correlated electron liquids,
                                  including high T$_c$ materials . . . . . 421--432
              Gustavo A. Arteca   Complexity of entanglements and degree
                                  of folding in branched polymers with
                                  excluded-volume interaction  . . . . . . 433--450
            David H. Mosley and   
          Joseph G. Fripiat and   
        Beno\^\it Champagne and   
        Jean-Marie André   Ab initio investigation of the static
                                  polarizability of planar and twisted
                                  infinite polythiophene chains  . . . . . 451--467
                 I. Flamant and   
               D. H. Mosley and   
                 M. Deleuze and   
                J. M. Andre and   
                    J. Delhalle   Dependence of the electronic structure
                                  on the chain geometry in stereoregular
                                  polypropylene: An exploratory
                                  theoretical study  . . . . . . . . . . . 469--480
           M. Lögdlund and   
            J. L. Brédas   Semiempirical studies of the interaction
                                  between metals and $\pi$-conjugated
                                  polymers: Sodium on diphenylpolyenes and
                                  aluminum on poly (p-phenylenevinylene)
                                  and derivatives  . . . . . . . . . . . . 481--500
                D. J. Klein and   
                         X. Liu   Elemental carbon isomerism . . . . . . . 501--523
         Nenad Trinajsti\'c and   
           Zlatko Mihali\'c and   
                Frank E. Harris   A note on the number of spanning trees
                                  in buckminsterfullerene  . . . . . . . . 525--528
            Tsutomu Ikegami and   
                  Suehiro Iwata   Theoretical study on the non-adiabatic
                                  photodissociation process of argon
                                  cluster ions Ar  . . . . . . . . . . . . 529--539
             Vijaya Keshari and   
              Yasuyuki Ishikawa   First-principles Monte Carlo simulated
                                  annealing study of the structures and
                                  properties of hydrogenated lithium
                                  clusters . . . . . . . . . . . . . . . . 541--551
                 Michael Probst   On the interaction of cyanate and
                                  thiocyanate anions with Li$^+$ and
                                  Mg$^{2+}$  . . . . . . . . . . . . . . . 553--563
        Edward A. Boudreaux and   
                    Eric Baxter   SC--MEH--MO calculations on lanthanide
                                  systems. I. Sm(Cp$^*$)$_2$, bis
                                  (pentamethyl-cyclopentaldienyl)Sm(II)    565--569
                 P. Piquini and   
                  S. Canuto and   
                      A. Fazzio   Structural and electronic studies of
                                  Ga$_3$As$_3$, Ga$_4$As$_3$, and
                                  Ga$_3$As$_4$ . . . . . . . . . . . . . . 571--577
            David H. Magers and   
              R. Bryan Hood and   
            Jerzy Leszczy\'nski   Diborane, dialane, and digallane:
                                  Accurate geometries and vibrational
                                  frequencies  . . . . . . . . . . . . . . 579--594
    Oliver D. Häberlen and   
           Sai-Cheong Chung and   
          Notker Rösch and   
              Notker Rösch   Relativistic density-functional studies
                                  of naked and ligated gold clusters . . . 595--610
             Joachim Theilhaber   Dynamics of metallic and molecular
                                  hydrogen through density-functional
                                  simulations  . . . . . . . . . . . . . . 611--624
                  Axel D. Becke   Thermochemical tests of a kinetic-energy
                                  dependent exchange-correlation
                                  approximation  . . . . . . . . . . . . . 625--632
         Mauro Causá and   
                   Ale\vs Zupan   Density-functional LCAO calculations for
                                  solids: Comparison between Hartree--Fock
                                  and Kohn--Sham structural properties . . 633--644
             Suzanne Sirois and   
              Miguel Castro and   
              Dennis R. Salahub   A density functional study of the
                                  interaction of CO$_2$ with a Pd atom . . 645--654
             Jorge M. Seminario   A study of small systems containing H
                                  and O atoms using nonlocal functionals:
                                  comparisons with ab initio and
                                  experiment . . . . . . . . . . . . . . . 655--666
          L. M. R. Scolfaro and   
                 D. Beliaev and   
                J. R. Leite and   
                 A. T. Lino and   
                E. K. Takahashi   Electronic properties of multiple
                                  delta-doped layers in silicon and GaAs   667--673
             J. C. Boettger and   
             U. Birkenheuer and   
              N. Rösch and   
                  S. B. Trickey   Quantum size effects in hexagonal
                                  aluminum films . . . . . . . . . . . . . 675--686
             Changjiang Mei and   
           Vedene H. Smith, Jr.   On the role of doping in high-T$_c$
                                  superconductors  . . . . . . . . . . . . 687--693
                      Anonymous   1994 Sanibel Symposia list of
                                  participants . . . . . . . . . . . . . . 695--710
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmi


International Journal of Quantum Chemistry
Volume 53, Number 1, January 5, 1995

           Per-Olov Löwdin   International Journal of Quantum
                                  Chemistry --- a journal devoted to
                                  quantum theory and computations in
                                  chemistry, condensed matter physics, and
                                  biology. Editorial --- program and
                                  plicies  . . . . . . . . . . . . . . . . 1--2
José L. López-Bonilla and   
       Jesús Morales and   
               Marco A. Rosales   Hypervirial Theorem and Matrix Elements
                                  for the Coulomb Potential  . . . . . . . 3--7
           Alexei M. Frolov and   
           Vedene H. Smith, Jr.   On Bound States in Two-Body Systems  . . 9--14
   Marco A. Núñez   Computation of Expectation Values with
                                  Dirichlet One-Dimensional Wave Functions 15--25
   Marco A. Núñez   General Criteria for Assessing the
                                  Accuracy of Approximate Wave Functions
                                  and Their Densities  . . . . . . . . . . 27--35
            Sambhu N. Datta and   
               Buddhadeb Mallik   Determination of the Acid Dissociation
                                  Constants of $p$-Benzohydroquinone by
                                  the INDO Method  . . . . . . . . . . . . 37--47
     Marek J. Wójcik and   
           Gilbert J. Mains and   
                 J. Paul Devlin   Theoretical study of
                                  [Li(H$_2$O)$_n$]$^+$ and
                                  [K(H$_2$O)$_n$]$^+$ $(n = 1{\rm --}4)$
                                  complexes  . . . . . . . . . . . . . . . 49--56
            Michael Chrysos and   
         M. Esmail Alikhani and   
                   Marcel Jacon   On the Stability of the Autodissociative
                                  Ground Electronic State of BeH$^{2+}$    57--65
               John M. Vail and   
                   Bijan K. Rao   Electronic Structure of Crystals:
                                  Embedded Quantum Cluster with Overlap    67--76
               Jin Zhong Wu and   
                Bernard Goodman   Distortion of the Fermi Surface of an
                                  Anisotropic Two-Dimensional Fermi Gas    77--81
                Safouh Nour and   
                Henry Chermette   Band Structure of Solids from Clusters
                                  SCF Potentials . . . . . . . . . . . . . 83--91
         E. J. Brändas and   
C. A. Chatzidimitriou-Dreismann   Fundamentals, Logical Structure, and
                                  Unification of Natural Sciences  . . . . 95--95
           Per-Olov Löwdin   On Fundamentals, Logic, and the
                                  Connection Between the Natural Sciences  97--103
                 Ilya Prigogine   Why Irreversibility? The Formulation of
                                  Classical and Quantum Mechanics for
                                  Nonintegrable Systems  . . . . . . . . . 105--118
                  Kenichi Fukui   The Uniqueness of Nature and Human
                                  Beings . . . . . . . . . . . . . . . . . 119--124
                Arthur Kornberg   Understanding Life as Chemistry  . . . . 125--130
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmi

International Journal of Quantum Chemistry
Volume 53, Number 2, January 15, 1995

           Laurent De Windt and   
        Detlef W. M. Hofman and   
             Lorenzo Pisani and   
                Enrico Clementi   Extension of the
                                  Coulomb-Hole-Hartree--Fock Theory to
                                  Molecules  . . . . . . . . . . . . . . . 131--147
            P. M. Kozlowski and   
                 E. R. Davidson   One-Electron Properties of Molecules
                                  Calculated Using Second-Order
                                  Multireference Perturbation Theory . . . 149--160
            Jens Peder Dahl and   
       Thomas Jòorgensen   On the Dirac--Kepler Problem: The
                                  Johnson--Lippmann Operator,
                                  Supersymmetry, and Normal-Mode
                                  Representations  . . . . . . . . . . . . 161--181
                C. Kadolkar and   
                C. R. Sarma and   
                     S. Rettrup   Configuration Interaction Studies Using
                                  Biorthogonal Approach to VB Basis  . . . 183--187
                 G. G. Hall and   
                        D. Rees   A Discrete Look at Localization  . . . . 189--205
      Jozef Má\vssik and   
              Ivan Huba\vcc and   
                     Pavel Mach   Applicability of Quasi-degenerate
                                  Many-Body Perturbation Theory to
                                  Quasi-degenerate Electronic States: The
                                  H$_4$ Model Revisited  . . . . . . . . . 207--228
                  M. Stener and   
                  A. Lisini and   
                     P. Decleva   Accurate Local Density Photoionization
                                  Cross Sections by LCAO Stieltjes Imaging
                                  Approach . . . . . . . . . . . . . . . . 229--244
                   V. Gineityte   Interpretation of the High-Energy Band
                                  Within the Photoelectron Spectra of
                                  Alkanes Both in Terms of Appropriate
                                  Orbitals and on the Basis of Chemical
                                  Structure  . . . . . . . . . . . . . . . 245--253
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmi

International Journal of Quantum Chemistry
Volume 53, Number 3, February 5, 1995

                     Itai Panas   Practical Expressions for the Two-Center
                                  Multipole Expansion of $r_{12}^{-1}$ . . 255--263
             K. Oláh and   
               J. Bódiss   Kinetics of atom--photon interactions    265--273
                Keya Basu Ghose   Stationary Response with Exponential
                                  Transformation: a Perturbative Analysis
                                  for Molecular Static Properties  . . . . 275--286
                  Zhijin Xu and   
                      Jimin Yan   A Theoretical Approach to the
                                  Complexation and Decomplexation
                                  Processes in the Reaction C$_{60}$ $+$
                                  He $\rightleftharpoons$ (He@C$_{60}$)    287--295
       Jozef Má\vsik and   
               Ivan Huba\vc and   
                     Pavel Mach   Applicability of quasi-degenerate
                                  many-body perturbation theory to the
                                  ground state of the F$_2$ molecule . . . 297--308
                  David B. Cook   Effective Core Potentials and the
                                  Structures of Metallocenes . . . . . . . 309--319
             J. B. Lagowski and   
                      R. Jaeger   Ab Initio Study of the Structures of
                                  Polythionylphosphazene Molecular Mimics
                                  with H, Cl, and CH$_3$ Side Groups:
                                  3-21G$^*$ and 6-31G$^*$ Basis Sets
                                  Comparison . . . . . . . . . . . . . . . 321--334
          Saul G. Jacchieri and   
                  Amando S. Ito   Characterization of Structural
                                  Transitions from Aqueous Solution to a
                                  Lipid Phase for $\alpha$-MSH . . . . . . 335--341
         Marcus E. Brewster and   
              Ming-Ju Huang and   
                   Emil Pop and   
                 Nicholas Bodor   Isomeric Interconversions in Tamoxifen
                                  and Related Compounds: An AM1 Study  . . 343--352
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmi

International Journal of Quantum Chemistry
Volume 53, Number 4, February 15, 1995

                   M. Piris and   
                        R. Cruz   A BCS Approach to Molecular Correlation  353--359
            Swarna M. Patra and   
                 Rama K. Mishra   Splitting of the Characteristic
                                  Polynomial (CP) Using a Computational
                                  Technique to Obtain the Factors of the
                                  Mirror Plane and Two, Three-, and
                                  $n$-Fold Symmetric Graph . . . . . . . . 361--374
            Shigeru Arimoto and   
              Kenichi Fukui and   
            Keith F. Taylor and   
                  Paul G. Mezey   Structural Analysis of Certain Linear
                                  Operators Representing Chemical Network
                                  Systems via the Existence and Uniqueness
                                  Theorems of Spectral Resolution. I . . . 375--386
            Shigeru Arimoto and   
              Kenichi Fukui and   
            Keith F. Taylor and   
                  Paul G. Mezey   Structural Analysis of Certain Linear
                                  Operators Representing Chemical Network
                                  Systems via the Existence and Uniqueness
                                  Theorems of Spectral Resolution. II  . . 387--406
                  Tapas Kar and   
                       Karl Jug   Is There any Three-Center CBC Bond in
                                  1,5-C$_2$B$_3$H$_5$ and
                                  1,5-C$_2$B$_3$H$_3$? . . . . . . . . . . 407--412
           Lawrence L. Lohr and   
                  S. M. Blinder   Deltafunction Model for the Helium Dimer 413--418
       Petr \vCársky and   
      Vojtéch Hrouda and   
                    Josef Michl   Cubic-Grid Gaussian Basis Sets for
                                  Electron Scattering Calculations. I.
                                  Definition and Construction  . . . . . . 419--429
       Petr \vCársky and   
           Vojt\vech Hrouda and   
                    Josef Michl   Cubic-Grid Gaussian Basis Sets for
                                  Electron Scattering Calculations. II.
                                  Matrix Elements  . . . . . . . . . . . . 431--436
       Petr \vCársky and   
           Vojt\vech Hrouda and   
                Josef Michl and   
                     Dean Antic   Cubic-Grid Gaussian Basis Sets for
                                  Electron Scattering Calculations. III.
                                  Effect of Basis-Set Translation and Size
                                  on the Calculated Cross Section  . . . . 437--450
                     Kimio Ohno   In memory of Professor Masao Kotani  . . 451--454
                      Anonymous   Announcement . . . . . . . . . . . . . . 455--456
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmi

International Journal of Quantum Chemistry
Volume 53, Number 5, March 5, 1995

               M. Takahashi and   
                 P. Bracken and   
        J. \vCí\vzek and   
                      J. Paldus   Perturbation Expansion of the
                                  Ground-State Energy for the
                                  One-Dimensional Cyclic Hubbard System in
                                  the Hückel Limit  . . . . . . . . . . . . 457--466
                 P. Bracken and   
            J. \vCí\vzek   Investigation of the $^1$E$^-_{2g}$
                                  States in Cyclic Polyenes  . . . . . . . 467--471
                    T. E. Simos   Predictor--corrector phase-fitted
                                  methods for $Y^{\prime\prime} = F(X, Y)$
                                  and an application to the Schrödinger
                                  equation . . . . . . . . . . . . . . . . 473--483
        György G. Ferenczy   Approximate Energy-Evaluating Schemes
                                  for a System of Weakly Overlapping Group
                                  Functions  . . . . . . . . . . . . . . . 485--493
                  M. Kibler and   
                 Yu. F. Smirnov   Coulomb Energy Averaged over the
                                  $nl^N$-Atomic States with a Definite
                                  Spin . . . . . . . . . . . . . . . . . . 495--499
               K. Jankowski and   
                K. Kowalski and   
                   P. Jankowski   Multiple Solutions of the
                                  Single-Reference Coupled-Cluster
                                  Equations. II. Alternative Reference
                                  States . . . . . . . . . . . . . . . . . 501--514
              Klaus Neymeyr and   
         Friedrich Franz Seelig   ``Neglect of Diatomic Differential
                                  Overlap'' in Nonempirical Quantum
                                  Chemical Orbital Theories. I. On the
                                  Justification of the Neglect of Diatomic
                                  Differential Overlap Approximation . . . 515--518
              Klaus Neymeyr and   
         Friedrich Franz Seelig   ``Neglect of Diatomic Differential
                                  Overlap'' in Nonempirical Quantum
                                  Chemical Orbital Theories. II. a
                                  Polynomial Expansion for $\Delta^{-1/2}$
                                  in Terms of Legendre and Chebyshev
                                  Polynomials  . . . . . . . . . . . . . . 519--535
              Klaus Neymeyr and   
                    Klaus Engel   ``Neglect of Diatomic Differential
                                  Overlap'' in nonempirical quantum
                                  chemical orbital theories. III. On the
                                  spectrum of the overlap matrix for
                                  diatomic molecules over locally
                                  orthogonalized basis functions . . . . . 537--540
                  Klaus Neymeyr   ``Neglect of Diatomic Differential
                                  Overlap'' in Nonempirical Quantum
                                  Chemical Orbital Theories. IV. An
                                  Examination of the Justification of the
                                  Neglect of Diatomic Differential Overlap
                                  (NDDO) Approximation . . . . . . . . . . 541--552
                  Klaus Neymeyr   ``Neglect of Diatomic Differential
                                  Overlap'' in Nonempirical Quantum
                                  Chemical Orbital Theories. V. a Calculus
                                  of Error Concerning the Justification of
                                  the Neglect of Diatomic Differential
                                  Overlap (NDDO) Approximation . . . . . . 553--568
                   M. Roeth and   
                  F. Gasser and   
                      C. Tavard   Asymmetries and Anisotropies in the
                                  Compton Scattering from the Hydrogen
                                  Molecule . . . . . . . . . . . . . . . . 569--574
             H. Kleindienst and   
              G. Büsse and   
                 A. Lüchow   Atomic Integrals in Hylleraas-CI
                                  Calculations with Double-Linked
                                  Correlation Terms  . . . . . . . . . . . 575--582
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International Journal of Quantum Chemistry
Volume 53, Number 6, March 15, 1995

           V. G. Zakrzewski and   
                    J. V. Ortiz   Semidirect Algorithms for Third-Order
                                  Electron Propagator Calculations . . . . 583--590
                   Viraht Sahni   Derivation and Reinterpretation of
                                  Approximations in Schrödinger and
                                  Kohn--Sham Theory via a Hierarchy Within
                                  the Work Formalism . . . . . . . . . . . 591--606
              Joanna Sadlej and   
              W. Daniel Edwards   Ab Initio Study of the Ground and First
                                  Excited State of LiAr  . . . . . . . . . 607--615
                  Anne M. Chaka   A Semiempirical Investigation of the
                                  Mechanisms for the Alkylation of
                                  Arylamines . . . . . . . . . . . . . . . 617--625
           Minhhuy Hô and   
             Robin P. Sagar and   
           Hartmut Schmider and   
           Donald F. Weaver and   
           Vedene H. Smith, Jr.   Measures of Distance for Atomic Charge
                                  and Momentum Densities and Their
                                  Relationship to Physical Properties  . . 627--633
                  P. P. Schmidt   Self-Consistent Methods for the
                                  Treatment of Low-lying Molecular
                                  Vibrations . . . . . . . . . . . . . . . 635--649
                  P. P. Schmidt   The evaluation of matrix elements in the
                                  analysis of anharmonic molecular
                                  vibrations: Functional Taylor series
                                  expansions . . . . . . . . . . . . . . . 651--661
                  P. P. Schmidt   The Evaluation of Matrix Elements in the
                                  Analysis of Anharmonic Molecular
                                  Vibrations: Optimized Expansions and
                                  Quadratures  . . . . . . . . . . . . . . 663--677
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmi


International Journal of Quantum Chemistry
Volume 54, Number 1, April 5, 1995

           Pre-Olov Löwdin   International journal of Quantum
                                  Chemistry --- A journal devoted to
                                  quantum theory and computations in
                                  chemistry, condensed matter physics, and
                                  biology. Editorial --- Program and
                                  policies . . . . . . . . . . . . . . . . 1--2
                 S. A. Cruz and   
                 E. Ley-Koo and   
                J. L. Marin and   
             A. Taylor-Armitage   Variational Calculations for the
                                  Hydrogen Atom Confined in Spaces with
                                  Paraboloidal and Spheroidal Boundaries   3--11
               R. K. Pathak and   
               K. Bhattacharyya   Eigenstates of Double Wells at Varying
                                  Well Depths  . . . . . . . . . . . . . . 13--18
              Pancracio Palting   On Weak and Strong Conjugacy in the
                                  Antisymmetry Principle . . . . . . . . . 19--26
      Roberto C. Bochicchio and   
               Horacio Grinberg   On Master Equations, Spectral
                                  Resolutions, and Self-Energy Fields in
                                  Propagator Theories for Quantum Open
                                  Systems  . . . . . . . . . . . . . . . . 27--41
                 Yu-Nung Su and   
                    San-Yan Chu   Structure and Bonding Study of the P$_2$
                                  $+$ P$_2$$^+$ System . . . . . . . . . . 43--49
           Yasushi Nakajima and   
       Yoshikatsu Sakagishi and   
           Michio Shiibashi and   
               Yuuji Suzuki and   
                   Hitoshi Kato   A PM3 Study on Intrinsic Decarboxylation
                                  Process of
                                  Methyl-Ethyl-$\alpha$-Pyridylacetic Acid 51--59
         C. Zicovich-Wilson and   
        W. Jaskólski and   
                   J. Planelles   Atoms and Molecules in Cavities: a
                                  Method for Study of Spatial Confinement
                                  Effects  . . . . . . . . . . . . . . . . 61--72
            E. H. Teunissen and   
                A. P. J. Jansen   Large Basis Sets and Geometry
                                  Optimizations in Embedded Cluster
                                  Calculations . . . . . . . . . . . . . . 73--81
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International Journal of Quantum Chemistry
Volume 54, Number 2, April 15, 1995

       H. Bernhard Schlegel and   
              Michael J. Frisch   Transformation Between Cartesian and
                                  Pure Spherical Harmonic Gaussians  . . . 83--87
               Hong-Lin Liu and   
               Nian-Yi Chen and   
             Janos J. Ladik and   
                        P. Otto   A New Boundary Treatment: HF Surface
                                  Potential Model Applied to Solid-State
                                  Cluster Calculations . . . . . . . . . . 89--92
        M. Polá\vsek and   
            R. Zahradník   A Quantum Chemical Study of Small
                                  Beryllium Hydrides and Their Radical
                                  Anions . . . . . . . . . . . . . . . . . 93--98
               Robert Ponec and   
          Roberto C. Bochicchio   Nonlinear Population Analysis From
                                  Geminal Expansion of Pair Densities  . . 99--105
             Norberto Aquino A.   Accurate energy eigenvalues for enclosed
                                  hydrogen atom within spherical
                                  impenetrable boxes . . . . . . . . . . . 107--115
                   N. A. Aquino   Accurate Energy Eigenvalues for Enclosed
                                  Hydrogen Atom Within Spherical
                                  Impenetrable Boxes . . . . . . . . . . . 107--115
                 A. V. Raja and   
                 J. B. Lagowski   Conformational Study of Halogen- and
                                  Hydrogen-Substituted
                                  Polythionylphosphazenes Using Density
                                  Functional Theory Method . . . . . . . . 117--136
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International Journal of Quantum Chemistry
Volume 54, Number 3, May 5, 1995

               F. Calamante and   
                    H. Grinberg   Padé Approximants to the Evolution
                                  Operator Through the Lippmann Schwinger
                                  Variational Principle  . . . . . . . . . 137--145
          Roland H. Hertwig and   
          Max C. Holthausen and   
               Wolfram Koch and   
    Zvonimir B. Maksí\'c   Ab Initio MO and Approximate Density
                                  Functional Theory Studies on the Lowest
                                  Singlet and Triplet States of $s$- and
                                  $as$-Indacene  . . . . . . . . . . . . . 147--159
           Branko S. Jursic and   
              Zoran Zdravkovski   Theoretical Investigation of cis- and
                                  trans-Nitric Oxide Dimers with Ab
                                  Initio and Density Functional
                                  Gaussian-Type Orbital Approach . . . . . 161--166
              Masaki Mitani and   
                Yuriko Aoki and   
                  Akira Imamura   Electronic Structures of Large,
                                  Extended, Nonperiodic Systems by Using
                                  the Elongation Method: Model
                                  Calculations for the Cluster Series of a
                                  Polymer and the Molecular Stacking on a
                                  Surface  . . . . . . . . . . . . . . . . 167--196
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International Journal of Quantum Chemistry
Volume 54, Number 4, May 15, 1995

             I. I. Guseinov and   
                   R. F. Yassen   Unified Treatment of Two-Center Coulomb,
                                  Hybrid, and Exchange Integrals over
                                  Slater-Type Orbitals . . . . . . . . . . 197--199
        P. Cassam-Chenaí   Ensemble Representable Densities for
                                  Atoms and Molecules. I. General Theory   201--210
              A. J. Coleman and   
             E. P. Yukalova and   
                  V. I. Yukalov   Pairon Distributions and the Spectra of
                                  Reduced Hamiltonians . . . . . . . . . . 211--222
           Martin J. Packer and   
                Barry T. Pickup   An Analysis of Dynamic Linear Response
                                  Properties at RPA Level  . . . . . . . . 223--234
                    Akira Igawa   A Method of Calculation of the Matrix
                                  Elements Between the Spin-Projected
                                  Nonorthogonal Slater Determinants  . . . 235--242
                     Liaofu Luo   Conformation-Transitional Rate in
                                  Protein Folding  . . . . . . . . . . . . 243--247
                 Yuxiang Bu and   
                Yuhua Zhang and   
                     Linlin Qiu   Theoretical Studies on the Inner-Sphere
                                  Reorganization Energies for the
                                  Self-Exchange Reactions of Gas-Phase
                                  Diatomic Molecules HA (A $=$ Mg, Al, Si,
                                  P, S, Cl)  . . . . . . . . . . . . . . . 249--259
            Toshikatsu Koga and   
            Shinya Watanabe and   
                Ajit J. Thakkar   Numerical Hartree--Fock Results for
                                  Atoms Cs Through Lr  . . . . . . . . . . 261--263
                   Yang Cao and   
             Liangjing Chen and   
                    Bo Chen and   
                Jianwen Fen and   
               Wenjian Chen and   
                   Yuh-Kang Pan   Band Structure Studies on Crystalline
                                  C$_{60}$, Ca$_3$C$_{60}$, and
                                  Ca$_5$C$_{60}$ . . . . . . . . . . . . . 265--270
           Buddhadeb Mallik and   
                Sambhu N. Datta   Erratum: Semiempirical quantum chemical
                                  treatment of the standard reduction
                                  potentials of quinone and plastoquinone
                                  in water . . . . . . . . . . . . . . . . 271--271
                      Anonymous   Diskette Submission Instructions . . . . i--i
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International Journal of Quantum Chemistry
Volume 54, Number 5, June 5, 1995

              Wensheng Bian and   
                   Conghao Deng   Direct solution of the many-body
                                  Schrödinger equation in the
                                  hyperspherical formalism: Application of
                                  the CFHH--GLF method to a set of He-like
                                  systems  . . . . . . . . . . . . . . . . 273--279
            Zhenghong Zhang and   
               Ludwik Adamowicz   Newton--Raphson optimization of the
                                  explicitly correlated Gaussian functions
                                  for the ground state of the beryllium
                                  atom . . . . . . . . . . . . . . . . . . 281--291
                  Yu Min Li and   
                   He Ming Xiao   Studies on the Mechanism of Mannich
                                  Reaction Involving Iminium Salt as
                                  Potential Mannich Reagent. III. Furan as
                                  Pseudo Acid Component  . . . . . . . . . 293--297
                Guan-Zhi Ju and   
    Francisco B. C. Machado and   
             Ernest R. Davidson   On Electron Correlation in NaCl$_2$  . . 299--304
         P. Fernandez-Serra and   
                 V. Botella and   
              Y. G. Smeyers and   
                  A. Galano and   
              G. Delgado-Barrio   Ground-State and Some Excited States of
                                  Li$_2$ by the Half-Projected
                                  Hartree--Fock Method . . . . . . . . . . 305--311
              Jian-Yun Fang and   
                  Colin Thomson   Hydrogen-Bonding Effects, Electrostatic
                                  Potential, and the Antitumor Activity of
                                  Flavone Acetic Acid and Related
                                  Compounds. I. Ab Initio Studies on the
                                  First Stable Conformations . . . . . . . 313--324
          Erkki J. Brändas   Book Review: \booktitleThe physics of
                                  atoms and quanta: Introduction to
                                  experiments and theory, 4th edition. By
                                  H. Haken and H. C. Wolf University of
                                  Stuttgart, Germany. Translated from
                                  German by W. D. Brewer, Springer-Verlag,
                                  Berlin, Heidelberg, 1994, 467 pp., 277
                                  figures, 160 problems and solutions.
                                  Hardcover, DM 78. ISBN 0-387-57874-9 . . 325--325
                      Anonymous   Announcement . . . . . . . . . . . . . . 327--328
                      Anonymous   Diskette Submission Instructions . . . . i--i
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International Journal of Quantum Chemistry
Volume 54, Number 6, June 15, 1995

               Yu. G. Khait and   
                A. I. Panin and   
                A. S. Averyanov   Search for Stationary Points of
                                  Arbitrary Index by Augmented Hessian
                                  Method . . . . . . . . . . . . . . . . . 329--336
              Pranab Sarkar and   
            S. P. Bhattacharyya   The Effects of Static Quartic
                                  Anharmonicity on the Quantum Dynamics of
                                  a Linear Oscillator with Time-Dependent
                                  Harmonic Frequency: Perturbative
                                  Analysis and Numerical Calculations  . . 337--349
                    D. Rees and   
                     G. G. Hall   Localized Functions on a Circle  . . . . 351--359
                    D. Rees and   
                     G. G. Hall   Localized Planar Atomic Hybrids  . . . . 361--368
 Tiit Jüuurimäaue and   
           Marek Strandberg and   
              Mati Karelson and   
              Jean-Louis Calais   A Semiempirical Study of Heterocycle
                                  Oligomers and Polymers in Different
                                  Dielectric Media . . . . . . . . . . . . 369--379
             S. R. Nogueira and   
              Diana Guenzburger   Electric-Field Gradients and Magnetic
                                  Hyperfine Parameters of Square-Pyramidal
                                  (M(CN)$_5$)$^{3-}$ (M $=$ Co, Rh, and
                                  Ir) Complexes  . . . . . . . . . . . . . 381--392
                      Anonymous   Diskette Submission Instructions . . . . vii--vii
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                      Anonymous   Volume Table of Contents . . . . . . . . i--i


International Journal of Quantum Chemistry
Volume 55, Number 1, July 5, 1995

           Per-Olov Löwdin   International Journal of Quantum
                                  Chemistry --- a journal devoted to
                                  quantum theory and computations in
                                  chemistry, condensed matter physics, and
                                  biology. Editorial --- program and
                                  policies . . . . . . . . . . . . . . . . 1--2
              J. Broeckhove and   
                W. Keutgens and   
              L. Lathouwers and   
                  P. van Leuven   On the Definition of Nonadiabatic
                                  Effects in Curve-Crossing Problems . . . 3--8
               I. V. Maslov and   
           H. H. H. Homeier and   
                E. O. Steinborn   Calculation of multicenter electron
                                  repulsion integrals in Slater-type basis
                                  sets using the $\Sigma$-separation
                                  method . . . . . . . . . . . . . . . . . 9--22
           Sören Knuts and   
            Boris F. Minaev and   
               Olav Vahtras and   
               Hans Ågren   Spin-Orbit Coupling in the Intersystem
                                  Crossing of the Ring-Opened Oxirane
                                  Biradical  . . . . . . . . . . . . . . . 23--34
                 Qiwen Teng and   
                Jikang Feng and   
              Chiachung Sun and   
              Michael C. Zerner   Theoretical predictions of the
                                  structures and electronic spectra of
                                  C$_{60}$NH$_2$$^+$ with comparisons with
                                  the isoelectronic molecules C$_{60}$O
                                  and C$_{60}$CH$_2$ . . . . . . . . . . . 35--45
                Yixuan Wang and   
                   Conghao Deng   PHGLF Calculations of Heliumlike
                                  Three-Body Systems . . . . . . . . . . . 47--52
                 Anil Kumar and   
                C. G. Mohan and   
                   P. C. Mishra   Hybridization Displacement Charge in
                                  Molecules and Its Effects on
                                  Electrostatic Potentials and Fields  . . 53--60
            Fateh S. Nandel and   
           Anupam Ahluwalia and   
                  Amandeep Kaur   Conformational Structure of the
                                  Amphipathic Peptide Insecticide L-KALA   61--69
         Mihir Roychoudhury and   
                   Devesh Kumar   A Comparative Study of Crystal Packing
                                  vs. Conformational Energy of
                                  N-Acetyl-2,3-Didehydroproline  . . . . . 71--74
                      Anonymous   Diskette Submission Instructions . . . . i--i
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International Journal of Quantum Chemistry
Volume 55, Number 2, July 15, 1995

             Miroslav Urban and   
                   Ivan Huba\vc   Introduction . . . . . . . . . . . . . . 75--75
           Per-Olov Löwdin   The Historical Development of the
                                  Electron Correlation Problem . . . . . . 77--102
                Bernard Kirtman   Local Quantum Chemistry: The Local Space
                                  Approximation for Mòller--Plesset
                                  Perturbation Theory  . . . . . . . . . . 103--108
  Péter R. Surján   The Interaction of Chemical Bonds. IV.
                                  Interbond Charge Transfer by a
                                  Coupled-Cluster-Type Formalism . . . . . 109--116
         Andrei Zaitsevskii and   
              Jean-Paul Malrieu   Second-order intermediate Hamiltonian
                                  method: Pilot applications to vertical
                                  excitations in $\pi$-electron systems    117--125
               S. R. Hughes and   
                     Uzi Kaldor   The Coupled-Cluster Method in High
                                  Sectors of the Fock Space  . . . . . . . 127--132
              Piotr Piecuch and   
             Robert Tobo\la and   
                   Josef Paldus   Coupled-Cluster Approaches with an
                                  Approximate Account of Triply and
                                  Quadruply Excited Clusters:
                                  Implementation of the Orthogonally
                                  Spin-Adapted CCD + ST(CCD),CCSD +
                                  T(CCSD), and ACPQ + ST(ACPQ) Formalisms  133--146
          Robert J. Gdanitz and   
              Robert Röhse   A Formulation of Multiple-Reference CI
                                  with Terms Linear in the Interelectronic
                                  Distances. II. An Alternative Ansatz . . 147--150
         Péter G. Szalay   Analytic Energy Derivatives for
                                  Coupled-Cluster Methods Describing
                                  Excited States: General Formulas and
                                  Comparison of Computational Costs  . . . 151--163
            Gustavo E. Scuseria   On the Connections Between
                                  Brueckner-Coupled-Cluster,
                                  Density-Dependent Hartree--Fock, and
                                  Density Functional Theory  . . . . . . . 165--171
                George Maroulis   Evaluating the Performance of Correlated
                                  Methods in Molecular Property
                                  Calculations: Pattern Recognition and
                                  Clustering in Spaces of Theoretical
                                  Descriptions . . . . . . . . . . . . . . 173--180
               R. F. Bishop and   
                    Y. Xian and   
                        C. Zeng   A Microscopic Coupled-Cluster Treatment
                                  of Electronic Correlations in Hubbard
                                  Models . . . . . . . . . . . . . . . . . 181--186
      Pavel Neogrády and   
                 Miroslav Urban   Spin-Adapted Restricted Hartree--Fock
                                  Reference Coupled-Cluster Theory for
                                  Open Shell Systems: Noniterative Triples
                                  for Noncanonical Orbitals  . . . . . . . 187--203
               K. Jankowski and   
                   I. Grabowski   Performance of Valence-Universal
                                  Multireference Coupled-Cluster Theory
                                  for Quasi-Degenerate States: The H$_8$
                                  and DZP H$_4$ Models . . . . . . . . . . 205--212
                      Anonymous   Diskette Submission Instructions . . . . i--i
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International Journal of Quantum Chemistry
Volume 55, Number 3, August 5, 1995

           Gulzari L. Malli and   
           Jacek Styszynski and   
        Alberico B. F. Da Silva   Ab Initio Calculations of Relativistic
                                  and Electron Correlation Effects in
                                  Polyatomics Using the Universal Gaussian
                                  Basis Set: XeF$_2$ . . . . . . . . . . . 213--225
           Jacek Styszynski and   
               Gulzari L. Malli   Electron Correlation and Relativistic
                                  Effects in Xenon Tetrafluoride . . . . . 227--235
               I. G. Kaplan and   
       R. Santamaría and   
                      O. Novaro   Nonadditive Interactions and the
                                  Relative Stability of Neutral and
                                  Anionic Silver Clusters  . . . . . . . . 237--243
         Pawel M. Kozlowski and   
               Ludwik Adamowicz   Effective Nonadiabatic Calculations on
                                  the Ground State of the HD$^+$ Molecule  245--250
            Mary C. Salazar and   
        Alexandra De Castro and   
         José L. Paz and   
      Geerd H. F. Diercksen and   
    Antonio J. Hernández   Ab initio conformational study of the
                                  CO$\cdot$H$_2$ van der Waals dimer . . . 251--260
 Martina Bittererová and   
               Hans Lischka and   
           Stanislav Biskupi\vc   Ab Initio Calculation of Stationary
                                  Points for the Ground and the First
                                  Excited State of HCO . . . . . . . . . . 261--268
               K. Jankowski and   
                  P. Malinowski   Application of the Valence-Universal
                                  Coupled-Cluster Method Based on Various
                                  Model Spaces to 1S States of Be  . . . . 269--275
        Stefano Evangelisti and   
      Gian Luigi Bendazzoli and   
                Laura Gagliardi   Complete Active-Space Configuration
                                  Interaction with Optimized Orbitals:
                                  Application to Li$_2$  . . . . . . . . . 277--280
                  A. Lisini and   
                     P. Decleva   The QDPT CI Approach for Excitation and
                                  Ionization Spectra: a Test on the CO
                                  Molecule . . . . . . . . . . . . . . . . 281--289
                 Sourav Pal and   
              Keya B. Ghose and   
              Hans-Dieter Meyer   Electron correlation effects in target
                                  molecule in low-energy e$^-$ $+$ N$_2$
                                  scattering . . . . . . . . . . . . . . . 291--297
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International Journal of Quantum Chemistry
Volume 55, Number 4, August 15, 1995

                 D. Babi\'c and   
                N. Trinajsti\'c   Resonance Energies of Fullerenes with
                                  $4$-Membered Rings . . . . . . . . . . . 309--314
          Thomas R. Cundari and   
                     Yueping Li   Effective Core Potential Modeling of
                                  Group IVA-Group IVB Chemical Vapor
                                  Deposition . . . . . . . . . . . . . . . 315--328
                 Yuxiang Bu and   
                Zhaohua Cao and   
                    Zailun Yang   The inner-sphere reorganization energies
                                  for AH$_2$ + AH$_2$$^{+(-)}$ (A $=$ Al,
                                  Si, P, S) electron self-exchange
                                  reactions in electron-transfer processes
                                  from ab initio calculations  . . . . . . 329--337
             P. E. Van Camp and   
                V. E. Van Doren   Total Energy Calculations in the DFT on
                                  Binary Compounds . . . . . . . . . . . . 339--345
           G. L. Bendazzoli and   
                 S. Evangelisti   The PPP Model of Alternant Cyclic
                                  Polyenes with Modified Boundary
                                  Conditions . . . . . . . . . . . . . . . 347--359
             John O. Morley and   
            Michael H. Charlton   Theoretical Studies on the Structure and
                                  Electronic Properties of
                                  3-Isothiazolones . . . . . . . . . . . . 361--366
                      Anonymous   Diskette Submission Instructions . . . . i--i
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International Journal of Quantum Chemistry
Volume 55, Number 5, September 5, 1995

         Pawel M. Kozlowski and   
               Ludwik Adamowicz   Matrix elements for \ocircJ$^2$ and
                                  \ocircJ$_z$ operators over explicitly
                                  correlated Cartesian Gaussian functions  367--376
           G. H. Lushington and   
            P. Bündgen and   
                       F. Grein   Ab Initio Study of Molecular $g$-Tensors 377--392
                 R. B. Ross and   
                 C. W. Kern and   
               R. M. Pitzer and   
                   W. C. Ermler   Ab Initio Studies of the Electronic
                                  Structure of Be$_{93}$, Be$_{105}$,
                                  Be$_{111}$, and Be$_{123}$ Clusters  . . 393--410
                   Karl Jug and   
             Bernd Ahlswede and   
                Gerald Geudtner   SINDO1 Calculations of Vibrational
                                  Frequencies of Adsorbed Molecules  . . . 411--417
                H. Vilanove and   
                       M. Jacon   Discrete Variable Representation Method
                                  Applied to the Determination of $J = 0$
                                  Vibrational Bound States of NO$_2$ . . . 419--427
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International Journal of Quantum Chemistry
Volume 55, Number 6, September 15, 1995

Cristián Cárdenas-Lailhacar and   
              Michael C. Zerner   Searching for Transition States: The
                                  Line-Then-Plane (LTP) Approach . . . . . 429--439
             V. V. Nefedova and   
             A. I. Boldyrev and   
                      J. Simons   Ab Initio Energies and Tunneling
                                  Lifetimes of the Doubly Charged
                                  AH$_2$$^+$ (A $=$ Mg--Ar) Diatomics  . . 441--457
                F. De Proft and   
             W. Langenaeker and   
                   P. Geerlings   Acidity of First- and Second-Row
                                  Hydrides: Effects of Electronegativity
                                  and Hardness . . . . . . . . . . . . . . 459--468
            Vincenzo Barone and   
   Sándor Fliszár   Theoretical Energies of Representative
                                  Carbon-Carbon Bonds  . . . . . . . . . . 469--476
                P. Mohandas and   
            M. C. Shivaglal and   
           J. Chandrasekhar and   
                   Surjit Singh   Ab Initio Molecular Orbital Calculations
                                  on the Associated Complexes of Lithium
                                  Cyanide with Ammonia . . . . . . . . . . 477--484
                  Zhong-Heng Yu   An atomic interaction energy approach to
                                  the reactivity of the aromatic ring
                                  toward electrophilic attack  . . . . . . 485--492
      Alessandro Fortunelli and   
                Oriano Salvetti   Erratum: An Analysis of the Integrand
                                  Occurring in Correlation Energy
                                  Functionals  . . . . . . . . . . . . . . 493--493
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmi


International Journal of Quantum Chemistry
Volume 56, Number S22, February 25, 1995

               Y. Öhrn and   
                J. R. Sabin and   
                   M. C. Zerner   Introduction . . . . . . . . . . . . . . 1--1
                      Anonymous   1995 Sanibel Symposia. List of
                                  participants . . . . . . . . . . . . . . 3--27
             George R. Pack and   
                 Linda Wong and   
                      Gene Lamm   Theoretical predictions of the
                                  functional interactions of DNA and
                                  mutagenic aziridines . . . . . . . . . . 29--37
          Luis Bruno-Blanch and   
          Guillermina L. Estiuz   Quantum chemistry in QSAR :
                                  Anticonvulsivant activity of VPA
                                  derivatives  . . . . . . . . . . . . . . 39--49
         Heather A. Brummel and   
              George C. Shields   Semiempirical study of the Bergman
                                  reaction: Towards a computationally
                                  efficient and accurate method for
                                  modeling the enediyne anticancer
                                  antibiotics  . . . . . . . . . . . . . . 51--59
                 Milan Randi\'c   On characterization of the conformations
                                  of nine-membered rings . . . . . . . . . 61--73
              Michael Ramek and   
              Sanja Tomi\'c and   
       Biserka Koji\'c-Prodi\'c   Systematic ab initio SCF conformational
                                  analysis of indol-3-ylacetic acid
                                  phytohormone (auxin): Comparison with
                                  experiment and molecular mechanics
                                  calculations . . . . . . . . . . . . . . 75--81
           Edward C. Sherer and   
           Gordon M. Turner and   
              George C. Shields   Investigation of the potential energy
                                  surface for the first step in the
                                  alkaline hydrolysis of methyl acetate    83--93
         Jean-Marie Mouesca and   
            Louis Noodleman and   
                  David A. Case   Density-functional calculations of spin
                                  coupling in [Fe$_4$ S$_4$]$^{3+}$
                                  clusters . . . . . . . . . . . . . . . . 95--102
           Gordon M. Turner and   
           Edward C. Sherer and   
              George C. Shields   A computationally efficient procedure
                                  for modeling the first step in the
                                  alkaline hydrolysis of esters  . . . . . 103--112
       Anders Holmén and   
                    Anders Broo   A theoretical investigation of the
                                  solution N(7) H $\longleftrightarrow$
                                  N(9) H tautomerism of adenine  . . . . . 113--122
Ricardo Bicca De Alencastro and   
 Joaquim Delphino Da Motta Neto   Theoretical studies on nonsteroidal anti
                                  inflammatory drugs. Benoxaprofen,
                                  chlorpromazine, and piroxicam  . . . . . 123--136
                   Emil Pop and   
         Marcus E. Brewster and   
              Ming-Ju Huang and   
                 Nicholas Bodor   Hydrolytic stability of allylic and
                                  phenolic esters of some synthetic
                                  cannabinoids: A theoretical (AM1) study  137--143
                 E. B. Starikov   Three-dimensional crystal orbital
                                  calculations on mononucleotide
                                  crystallohydrates. II. Diprotonated
                                  mononucleotides  . . . . . . . . . . . . 145--153
       Krassimir K. Stavrev and   
              Michael C. Zerner   Absorption and ionization spectra of
                                  model rubredoxins  . . . . . . . . . . . 155--159
         Marcus E. Brewster and   
             Clinton Browne and   
             Nicholas Bodor and   
                   Emil Pop and   
              Ming-Ju Huang and   
           Alexandru T. Balaban   Relative reactivity of 1,4- and
                                  1,6-dihydronicotinic acid derivatives to
                                  radically mediated oxidation --- a
                                  theoretical and experimental evaluation  161--170
              Ming-Ju Huang and   
              Daniel Doerge and   
             Nicholas Bodor and   
                   Emil Pop and   
             Marcus E. Brewster   Nitrogen radical cations as
                                  intermediates in enzymatically mediated
                                  oxidative deaminations --- application
                                  of molecular parametric models . . . . . 171--179
Magaly Girão Albuquerque and   
    Carlos Rangel Rodrigues and   
Ricardo Bicca De Alencastro and   
            Eliezer J. Barreiro   Design of new potential 5-lipoxygenase
                                  inhibitors, dual thromboxane synthase
                                  inhibitors, and thromboxane a$_2$
                                  receptor antagonists by AM 1 . . . . . . 181--190
László Von Szentpály and   
              Igor L. Shamovsky   Modeling intercalated PAH metabolites:
                                  Explanation for the bay region methyl
                                  effect . . . . . . . . . . . . . . . . . 191--199
          Stephen P. Molnar and   
                  James W. King   Structure--pK$_a$ correlation via the
                                  integrated molecular transform . . . . . 201--206
         Jan Florián and   
            Jerzy Leszczy\'nski   What changes occur in vibrational
                                  spectra of guanine and cytosine when
                                  they form the Watson--Crick base pair? A
                                  quantum chemical SCRF HF /6-31 G * study 207--225
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmi
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmi

International Journal of Quantum Chemistry
Volume 56, Number S29, February 25, 1995

               Y. Öhrn and   
                J. R. Sabin and   
                   M. C. Zerner   Introduction . . . . . . . . . . . . . . 1--1
                      Anonymous   1995 Sanibel Symposia. List of
                                  participants . . . . . . . . . . . . . . 3--27
                  S. B. Trickey   In memoriam: Joseph Callaway 1931--1994  29--30
        Alexander Solomatin and   
                   Viraht Sahni   Exchange potentials at a metal surface   31--40
              J. L. Whitten and   
                        H. Yang   Theoretical studies of surface reactions
                                  on metals  . . . . . . . . . . . . . . . 41--47
               J. A. Alonso and   
                  N. A. Cordero   Exchange and correlation in density
                                  functional theory  . . . . . . . . . . . 49--59
              E. I. Proynov and   
                    E. Ruiz and   
                    A. Vela and   
                  D. R. Salahub   Determining and extending the domain of
                                  exchange and correlation functionals . . 61--78
              J. B. Krieger and   
               Jiqiang Chen and   
                     Yan Li and   
                  G. J. Iafrate   Kohn--Sham theory for orbital dependent
                                  exchange-correlation energy functionals:
                                  Application to the calculation of
                                  ionization potentials and electron
                                  affinities . . . . . . . . . . . . . . . 79--92
       Andreas Görling and   
                       Mel Levy   DFT ionization formulas and a DFT
                                  perturbation theory for exchange and
                                  correlation, through adiabatic
                                  connection . . . . . . . . . . . . . . . 93--108
           Minhhuy Hô and   
             Robin P. Sagar and   
           Donald F. Weaver and   
           Vedene H. Smith, Jr.   An investigation of the dependence of
                                  Shannon information entropies and
                                  distance measures on molecular geometry  109--115
            David H. Mosley and   
        Beno\^\it Champagne and   
        Jean-Marie André   Density functional study of the static
                                  longitudinal polarizability of model
                                  polymeric chains . . . . . . . . . . . . 117--130
             Henry Krakauer and   
                    Rici Yu and   
               Cheng-Zhang Wang   Ab initio linear response calculations
                                  of lattice dynamics using an LAPW basis  131--136
                    N. H. March   Density functional theory via density
                                  matrices . . . . . . . . . . . . . . . . 137--144
                S. A. Alexander   State decay in finite and infinite
                                  discrete systems . . . . . . . . . . . . 145--152
                S. P. Apell and   
              John R. Sabin and   
                  S. B. Trickey   Prediction of crystalline properties
                                  from ultrathin layered systems: Energy
                                  deposition . . . . . . . . . . . . . . . 153--159
      Ekaterina A. Nikitina and   
        Tatyana A. Golubina and   
             Alex I. Malkin and   
     Vladimir S. Yushchenko and   
 Vladimir D. Khavryuthcenko and   
                 Elena F. Sheka   Computational investigation of the
                                  influence of the environment on
                                  mechanical properties of solids  . . . . 161--173
           A. O. E. Animalu and   
                 R. M. Santilli   Nonlocal isotopic representation of the
                                  Cooper pair in superconductivity . . . . 175--187
                Qinghua Jin and   
             Changjiang Mei and   
           Vedene H. Smith, Jr.   Comparison study of the electronic
                                  structure of high-T$_C$ superconductors  189--195
           Jonathan C. Boettger   Equation of state calculations using the
                                  LCGTO--FF method: Equilibrium properties
                                  of hcp beryllium . . . . . . . . . . . . 197--202
                  A. Fazzio and   
                  T. M. Schmidt   Electronic structure of periodically
                                  Si-$\delta$-doped GaAs . . . . . . . . . 203--206
                S. Castillo and   
                 E. Poulain and   
                  V. Bertin and   
                        A. Cruz   Theoretical studies of the interaction
                                  of PtSn systems with H$_2$ . . . . . . . 207--215
                    R. Mota and   
               J. C. Cechin and   
                  S. Canuto and   
                      A. Fazzio   Metal---insulator transition in
                                  fullerides: K$_3$C$_{60}$ versus
                                  Na$_3$C$_{60}$ . . . . . . . . . . . . . 217--219
              Cesare Pisani and   
                Uwe Birkenheuer   Embedded-cluster approach to the study
                                  of catalytic reactions in zeolite
                                  cavities . . . . . . . . . . . . . . . . 221--234
            Frank E. Harris and   
             Antonios G. Koures   Critical study of plane-wave
                                  density-functional methods for extended
                                  systems  . . . . . . . . . . . . . . . . 235--239
           A. B. Van Oosten and   
                   R. Broer and   
               W. C. Nieuwpoort   Heisenberg exchange in La$_2$CuO$_4$ . . 241--243
           A. B. Van Oosten and   
                   R. Broer and   
               W. C. Nieuwpoort   Heisenberg exchange in La$_2$CuO$_4$ . . 241--243
          Jean-Paul Malrieu and   
             Beatriz Miguel and   
                Alain Pelegatti   Modified coupled cluster amplitudes  . . 245--252
                M. Berrondo and   
              J. F. Rivas-Silva   Stokes shifts in TI-doped alkali halides 253--256
                  A. A. Broyles   The derivation of the relativistic
                                  Hamiltonian for molecules  . . . . . . . 257--275
         Vasilios G. Koures and   
                Frank E. Harris   Light cone Hamiltonian in quantum
                                  chemistry: Gaussian basis representation
                                  for quantum electrodynamics  . . . . . . 277--282
         Peter Bündgen and   
       Gerald H. Lushington and   
                Friedrich Grein   Configuration interaction study of
                                  relativistic corrections to the Zeeman
                                  effect in diatomic molecules . . . . . . 283--288
                Mark J. Hagmann   Efficient numerical methods for solving
                                  the Schrödinger equation with a potential
                                  varying sinusoidally with time . . . . . 289--295
                 Á. Nagy   Exact ensemble exchange potentials for
                                  multiplets . . . . . . . . . . . . . . . 297--301
                  P. Csavinszky   Comparison of determinantal inequalities
                                  for lower bounds to $\langle 1/r
                                  \rangle$ . . . . . . . . . . . . . . . . 303--305
             S. Kotochigova and   
                    I. Tupitsyn   Electronic structure of molecules by the
                                  numerical generalized-valence-bond wave
                                  functions  . . . . . . . . . . . . . . . 307--312
           A. E. S. Olofson and   
                   R. H. Squire   Is ``$4 n + 2$'' a general quantum
                                  electromagnetic topological invariant?   313--330
                    J. V. Ortiz   Contour integrals in electron propagator
                                  theory . . . . . . . . . . . . . . . . . 331--337
                 J. Morales and   
                  V. Gaftoi and   
    J. López-Bonilla and   
              J. J. Peña   Improved recursion formulas for the
                                  calculation of two-center central
                                  potential integrals  . . . . . . . . . . 339--347
              Richard Bleil and   
                     Sabre Kais   Charge renormalization at the large-$D$
                                  limit for atoms and molecules  . . . . . 349--359
              David Maurice and   
             Martin Head-Gordon   Configuration interaction with single
                                  substitutions for excited states of
                                  open-shell molecules . . . . . . . . . . 361--370
                   L. Massa and   
                   L. Huang and   
                       J. Karle   Quantum crystallography and the use of
                                  kernel projector matrices  . . . . . . . 371--384
                 Darrin M. York   A generalized formulation of
                                  electronegativity equalization from
                                  density-functional theory  . . . . . . . 385--394
           Robert M. Shroll and   
              W. Daniel Edwards   Excited-state gradients via CPHF
                                  equations  . . . . . . . . . . . . . . . 395--410
             Lucas Visscher and   
           Kenneth G. Dyall and   
                 Timothy J. Lee   Kramers-restricted closed-shell CCSD
                                  theory . . . . . . . . . . . . . . . . . 411--419
             Naoto Ishikawa and   
             Martin Head-Gordon   Analytical gradient of the CIS (D)
                                  perturbative correction to
                                  single-excitation configuration
                                  interaction excited states . . . . . . . 421--427
        Beno\^\it Champagne and   
          Joseph G. Fripiat and   
            David H. Mosley and   
        Jean-Marie André   On the convergence of the exchange-like
                                  sums in the random phase approximation
                                  applied to stereoregular polymers  . . . 429--435
          Jürgen Gauss and   
                   Kenneth Ruud   On the convergence of MBPT and CC
                                  nuclear magnetic shielding constants of
                                  BH toward the full CI limit  . . . . . . 437--442
                  J. A. Tossell   Using NMR shielding calculations to help
                                  determine local and midrange order in
                                  amorphous materials  . . . . . . . . . . 443--453
             Pablo J. Bruna and   
        Robert C. Mawhinney and   
                Friedrich Grein   Stability of BN and its ions, from
                                  BN$^{3+}$ to BN$^{2-}$: AN ab initio MRD
                                  -- CI study  . . . . . . . . . . . . . . 455--463
                   R. Cammi and   
                      J. Tomasi   Nonequilibrium solvation theory for the
                                  polarizable continuum model: A new
                                  formulation at the SCF level with
                                  application to the case of the
                                  frequency-dependent linear electric
                                  response function  . . . . . . . . . . . 465--474
            D. E. Bernholdt and   
                  E. Apr\`a and   
         H. A. Früchtl and   
                M. F. Guest and   
             R. J. Harrison and   
              R. A. Kendall and   
               R. A. Kutteh and   
                    X. Long and   
             J. B. Nicholas and   
              J. A. Nichols and   
               H. L. Taylor and   
                 A. T. Wong and   
                 G. I. Fann and   
          R. J. Littlefield and   
                   J. Nieplocha   Parallel computational chemistry made
                                  easier: The development of NWChem  . . . 475--483
          Theresa L. Windus and   
                  John A. Pople   Pinnacle: An approach toward object
                                  oriented quantum chemistry . . . . . . . 485--495
                   C. Adant and   
                  M. Dupuis and   
                   J. L. Bredas   Ab initio study of the nonlinear optical
                                  properties of urea: Electron correlation
                                  and dispersion effects . . . . . . . . . 497--507
              Shyi-Long Lee and   
              Kwa-Chih Yang and   
            Jeng-Horng Sheu and   
                      Yuh-Jy Lu   Theoretical studies of the molecular
                                  second-order hyperpolarizabilities of
                                  polycyclic aromatics . . . . . . . . . . 509--522
       Piet Th. Van Duijnen and   
               Alex H. De Vries   Utopia dielectrica . . . . . . . . . . . 523--531
          Christian S. Bahn and   
       Walter J. Lauderdale and   
             Richard T. Carlini   A theoretical study of lithium ion and
                                  aromatic organic cation graphite
                                  intercalates . . . . . . . . . . . . . . 533--539
            N. I. Medvedeva and   
              V. A. Gubanov and   
              D. L. Novikov and   
                    B. M. Klein   Oxygen defects ordering in
                                  $\delta$-Bi$_2$O$_3$: LMTO-ASA and
                                  FPLMTO calculations  . . . . . . . . . . 541--547
                S. Castillo and   
                    A. Cruz and   
             A. Cuán and   
A. Ramírez-Solís and   
                 E. Poulain and   
                   G. Del Angel   Theoretical study of the rhodium dimer
                                  interaction with the hydrogen molecule   549--557
                 Michael Probst   The interaction between nitrate anion
                                  and the cations Li$^+$, Mg$^{2+}$,
                                  Ca$^{2+}$: Frequencies and binding sites 559--566
                  Tapas Kar and   
                 Steve Scheiner   Proton transfer in H$_5$O and H$_3$O
                                  with an external restraining force . . . 567--575
                  M. Riad Manaa   The fragmentation of
                                  SH(A\,$^2\Sigma^+$): Ab initio
                                  calculations of spin-orbit and Coriolis
                                  interactions . . . . . . . . . . . . . . 577--584
                  M. Riad Manaa   The fragmentation of
                                  SH(A\,$^2\Sigma^+$): ab initio
                                  calculations of spin-orbit and Coriolis
                                  interactions . . . . . . . . . . . . . . 577--584
                 Michaela Flock   Intramolecular hydrogen bonding of
                                  $\delta$-hydroxypentanoic acid . . . . . 585--592
               Paul O'Leary and   
          J. Russell Thomas and   
      Henry F. Schaefer III and   
              Brian J. Duke and   
                  Brian O'Leary   A study of the silagermylyne (SiGeH$_2$)
                                  molecule: A new monobridged structure    593--604
        Edward A. Boudreaux and   
                    Eric Baxter   SC--MEH--MO calculations on lanthanide
                                  systems. II. Sm(Cp*)$^+$,
                                  Sm(Cp*)$^{2+}$, and the [Sm(Cp*)]
                                  tetrameter . . . . . . . . . . . . . . . 605--608
                F. Dijkstra and   
              W. A. De Jong and   
               W. C. Nieuwpoort   Electron correlation effects on the
                                  $f^6$-manifold of the Eu$^{3+}$ impurity
                                  in Ba$_2$GdNbO$_6$ . . . . . . . . . . . 609--613
             Hai-Ping Cheng and   
              R. N. Barnett and   
                    Uzi Landman   Quantum mechanical simulations of water
                                  and ammonia molecules and their clusters 615--620
         Jorge M. Seminario and   
           Monica C. Concha and   
                 Peter Politzer   Molecular dynamics simulation of liquid
                                  nitromethane shocked to 143 kbar . . . . 621--625
            S. A. Alexander and   
             R. L. Coldwell and   
          Ruth E. Hoffmeyer and   
                Ajit J. Thakkar   High-energy electron and X-ray
                                  scattering from H$_2$ using Monte Carlo
                                  techniques . . . . . . . . . . . . . . . 627--630
                  I. Martin and   
                   P. Campo and   
                       C. Lavin   Electronic transitions in the Rydberg
                                  radical H$_3$O . . . . . . . . . . . . . 631--638
       Clarissa O. Da Silva and   
        Edilson C. Da Silva and   
 Marco Antonio Chaer Nascimento   Theoretical description of the low-lying
                                  valence states of the MgC molecule . . . 639--646
         B. Andes Hess, Jr. and   
                  Lidia Smentek   Calculated infrared spectra of unstable
                                  organic molecules and reactive
                                  intermediates  . . . . . . . . . . . . . 647--656
           Lars Ojamäe and   
             Isaiah Shavitt and   
              Sherwin J. Singer   Potential energy surfaces and
                                  vibrational spectra of H$_5$O and larger
                                  hydrated proton complexes  . . . . . . . 657--668
          Yasuyuki Ishikawa and   
         R. C. Binning, Jr. and   
                   Hideo Sekino   Stable structures of Na(H$_2$O)$_n$ $(n
                                  = 1{\rm --}3)$ clusters by ab initio
                                  simulated annealing  . . . . . . . . . . 669--674
                 David Fuks and   
              Simon Dorfman and   
                 Genady Davidov   Nonempirical effective potential
                                  approach in consistent thermodynamics of
                                  solid and liquid tungsten  . . . . . . . 675--683
          A. Beltrán and   
             J. A. Igualada and   
                  R. Llusar and   
               J. Andrés   MgAl$_2$O$_4$ spinel crystal structure.
                                  An ab initio perturbed ion study . . . . 685--694
             Maurizio Cossi and   
              Jacopo Tomasi and   
                  Roberto Cammi   Analytical expressions of the free
                                  energy derivatives for molecules in
                                  solution. Application to the geometry
                                  optimization . . . . . . . . . . . . . . 695--702
           Alex E. S. Green and   
                        Hui Xue   Kinetic modeling of spectra of flames
                                  with suppressants  . . . . . . . . . . . 703--709
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmi
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmi

International Journal of Quantum Chemistry
Volume 56, Number 1, October 5, 1995

           Per-Olov Löwdin   International Journal of Quantum
                                  Chemistry --- a journal devoted to
                                  Quantum theory and computations in
                                  chemistry, condensed matter physics, and
                                  biology  . . . . . . . . . . . . . . . . 1--2
             Eugene S. Kryachko   On Wave-Function Correction to
                                  Hellmann--Feynman Force: Hartree--Fock
                                  Method . . . . . . . . . . . . . . . . . 3--7
                J. Delhalle and   
                       J. Cizek   Note on the Variation Step in the
                                  Iteration-Variation Approach:
                                  Illustration on the Hydrogen Atom  . . . 9--17
                  Yirong Mo and   
                   Qianer Zhang   Why N$_2$O$_2$ is cis While (CHO$_2$)
                                  is trans: MO and VB Studies  . . . . . . 19--26
              Piero Decleva and   
             Adriana Lisini and   
                   Marco Venuti   Accurate CI Expansion in a Spline Basis
                                  of the Helium Ground-State Wave Function 27--42
               Wei-Hai Fang and   
                  Xiao-Zeng You   Theoretical Study on the
                                  Photodecarboxylation Reaction of
                                  Methacrylic Acid in the Gas Phase  . . . 43--50
            Sandor Kristyan and   
                  John A. Olson   Charge-Exchange in the Nonadiabatic Na/W
                                  Gas-Surface Reaction Using a Diabatic
                                  Representation . . . . . . . . . . . . . 51--69
                      Anonymous   Diskette Submission Instructions . . . . i--i
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmi

International Journal of Quantum Chemistry
Volume 56, Number 2, October 15, 1995

                F. Rajadell and   
               J. Planelles and   
               J. Karwowski and   
                         V. Mas   Spectral Density Distribution of an
                                  $N$-Electron Hamiltonian in a
                                  Finite-Dimensional and Spin-Adapted
                                  Model Space  . . . . . . . . . . . . . . 71--79
                    Jin Zhu and   
                 Ji-Min Yan and   
                      Da-Yu Yan   Studies on the Structural Unit and
                                  Suspending Terminal Groups in the
                                  Quasi-One-Dimensional Periodic System    81--89
                Sambhu N. Datta   Near Dirac--Hartree--Fock Results for
                                  First-Row Atoms Calculated with GTO
                                  Basis Sets . . . . . . . . . . . . . . . 91--95
                 John M. Cullen   A Rapid Generalized Valence-Bond
                                  Algorithm for Semiempirical NDDO
                                  Calculations . . . . . . . . . . . . . . 97--113
           Branko S. Jursic and   
              Zoran Zdravkovski   Theoretical Investigation of the
                                  Conrotatory Ring Opening of Cyclobutene
                                  and 1,2-Dihydro-1,2-diazacyclobutadienes
                                  with Ab Initio and Density Functional
                                  Gaussian-Type-Orbital Approach . . . . . 115--123
                      Anonymous   Announcement . . . . . . . . . . . . . . 125--127
                      Anonymous   Diskette Submission Instructions . . . . i--i
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmi

International Journal of Quantum Chemistry
Volume 56, Number 3, November 5, 1995

         Bogumi\l Jeziorski and   
               Josef Paldus and   
                Piotr Jankowski   Unitary Group Approach to Spin-Adapted
                                  Open-Shell Coupled Cluster Theory  . . . 129--155
        F. J. Gálvez and   
                      I. Porras   Properties of the Atomic Form Factor:
                                  Applications and Shell Structure . . . . 157--162
              Masashi Gotoh and   
              Kazuhide Mori and   
                  Reikichi Itoh   Method of Computer Algebraic Calculation
                                  of the Matrix Elements in the Second
                                  Quantization Language  . . . . . . . . . 163--173
                 E. Ley-Koo and   
    S. Mateos-Cortés and   
                G. Villa-Torres   Vibrational Levels and Franck--Condon
                                  Factors of Diatomic Molecules via Morse
                                  Potentials in a Box  . . . . . . . . . . 175--186
                    Ming Li and   
                      Wentao Fu   Electronic Structures of
                                  YBa$_2$Cu$_3$O$_y$ Doped by La . . . . . 187--195
                      Anonymous   Diskette Submission Instructions . . . . i--i
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmi

International Journal of Quantum Chemistry
Volume 56, Number 4, November 15, 1995

            Roman F. Nalewajski   Proceedings of the satellite symposium
                                  on ``Thirty years of density functional
                                  theory: Concepts and applications''
                                  (Cracow, June 13--16, 1994)  . . . . . . 197--198
               Kieron Burke and   
                 John P. Perdew   Real-Space Analysis of the
                                  Exchange-Correlation Energy  . . . . . . 199--210
               Ralph G. Pearson   The Principle of maximum physical
                                  hardness . . . . . . . . . . . . . . . . 211--215
                       E. Engel   Density Functional Theory of Field
                                  Theoretical Systems  . . . . . . . . . . 217--223
                 Á. Nagy   Coordinate Scaling and Adiabatic
                                  Connection Formula for Ensembles of
                                  Fractionally Occupied Excited States . . 225--228
                        W. Kohn   Density Functional Theory for Systems of
                                  Very Many Atoms  . . . . . . . . . . . . 229--232
            Joachim J. W\lodarz   Density Functional Theory and Self-Dual
                                  Phase-Space Representations of Quantum
                                  Mechanics  . . . . . . . . . . . . . . . 233--237
             Armando Vieira and   
          Marta Brajczewska and   
                Carlos Fiolhais   Decay of Charged Stabilized Jellium
                                  Clusters . . . . . . . . . . . . . . . . 239--246
            B. I. Lundqvist and   
               Y. Andersson and   
                    H. Shao and   
                    S. Chan and   
                 D. C. Langreth   Density Functional Theory Including van
                                  der Waals Forces . . . . . . . . . . . . 247--255
                    N. H. March   Subtle Energies in Density Functional
                                  Theory, Correlation and Molecular
                                  Dissociation . . . . . . . . . . . . . . 257--264
                   Viraht Sahni   The Work Formalism of Electronic
                                  Structure  . . . . . . . . . . . . . . . 265--283
   Eduardo V. Ludeña and   
 Roberto López-Boada and   
         Jorge E. Maldonado and   
           Elmer Valderrama and   
         Eugene S. Kryachko and   
            Toshikatsu Koga and   
                  Juergen Hinze   Local-Scaling Transformation Version of
                                  Density Functional Theory  . . . . . . . 285--301
              John A. Pople and   
           Peter M. W. Gill and   
              Nicholas C. Handy   Spin-Unrestricted Character of
                                  Kohn--Sham Orbitals for Open-Shell
                                  Systems  . . . . . . . . . . . . . . . . 303--305
              R. Santamaria and   
               I. G. Kaplan and   
                      O. Novaro   On the Test of Different Atomic Exchange
                                  Functionals  . . . . . . . . . . . . . . 307--316
       Geert O. A. Janssens and   
         Bart G. Baekelandt and   
               Helge Toufar and   
        Wilfried J. Mortier and   
          Robert A. Schoonheydt   On the Relation Between Electronic and
                                  Nuclear Vibrations via the Response
                                  Matrix Derived from Semiempirical
                                  Density Functional-Based Sensitivity
                                  Analysis . . . . . . . . . . . . . . . . 317--326
              Andreas Savin and   
      Heinz-Jürgen J. Flad   Density Functionals for the Yukawa
                                  Electron-Electron Interaction  . . . . . 327--332
      Andreas K. Theophilou and   
          Nikitas I. Gidopoulos   Density Functional Theory for Excited
                                  States . . . . . . . . . . . . . . . . . 333--336
               Ale\vs Zupan and   
                  Mauro Caus\`a   Density Functional LCAO Calculations for
                                  Solids: Comparison Among Hartree--Fock,
                                  DFT Local Density Approximation, and DFT
                                  Generalized Gradient Approximation
                                  Structural Properties  . . . . . . . . . 337--344
                     L. J. Sham   Some Efforts Beyond the Local Density
                                  Approximation  . . . . . . . . . . . . . 345--350
             P. S. Svendsen and   
                   U. Von Barth   On the Gradient Expansion of the
                                  Exchange Energy Within Linear Response
                                  Theory and Beyond  . . . . . . . . . . . 351--361
                   Paul Ziesche   Correlation Strength and Information
                                  Entropy  . . . . . . . . . . . . . . . . 363--369
                   A. Holas and   
                    N. H. March   Exact Theorems Concerning Noninteracting
                                  Kinetic Energy Density Functional in $D$
                                  Dimensions and Their Implications for
                                  Gradient Expansions  . . . . . . . . . . 371--383
                   Mel Levy and   
           Andreas Görling   New Exact Relations for Improving the
                                  Exchange and Correlation Potentials  . . 385--388
            A. K. Rajagopal and   
                     F. A. Buot   A Nonequilibrium Time-Dependent
                                  Functional Theory Based on Liouvillean
                                  Quantum Field Dynamics . . . . . . . . . 389--397
                  K. D. Sen and   
              T. V. Gayatri and   
             R. Krishnaveni and   
                  M. Kakkar and   
               Helge Toufar and   
       Geert O. A. Janssens and   
         Bart G. Baekelandt and   
      Robert A. Schoonheydt and   
            Wilfried J. Mortier   Average Local Electrostatic Potential
                                  and the Core-Valency Separation in Atoms 399--408
            Richard F. W. Bader   Chemistry and the Near-Sighted Nature of
                                  the One-Electron Density Matrix  . . . . 409--419
              R. Santamaria and   
               I. G. Kaplan and   
                      O. Novaro   Erratum: On the Test of Different Atomic
                                  Exchange Functionals . . . . . . . . . . 421--421
                      Anonymous   Diskette Submission Instructions . . . . iii--iii
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmi
                 Robert G. Parr   Announcement . . . . . . . . . . . . . . i--i

International Journal of Quantum Chemistry
Volume 56, Number 5, December 5, 1995

                     N. Sukumar   Density Functional Theory of Born
                                  Couplings: Consequences for Electron
                                  Flow in Jahn--Teller Molecules and
                                  Superconductors  . . . . . . . . . . . . 423--432
           Renato Contreras and   
      Patricia Pérez and   
                    Arie Aizman   A Density Functional Theory Formulation
                                  of the Reaction Field Model of Solvent
                                  Effects  . . . . . . . . . . . . . . . . 433--444
                     Lars Hedin   Electron Correlation: Keeping Close to
                                  an Orbital Description . . . . . . . . . 445--452
            Roman F. Nalewajski   Chemical Reactivity Concepts in Charge
                                  Sensitivity Analysis . . . . . . . . . . 453--476
        Georg Schreckenbach and   
                Tom Ziegler and   
                        Jian Li   The Implementation of Analytical Energy
                                  Gradients Based on a Quasi-Relativistic
                                  Density Functional Method: The
                                  Application to Metal Carbonyls . . . . . 477--488
  R. J. Yáñez and   
               J. C. Angulo and   
                   J. S. Dehesa   Information Entropies of Many-Electron
                                  Systems  . . . . . . . . . . . . . . . . 489--498
               J. A. Alonso and   
        L. C. Balbás and   
                       A. Rubio   Nonlocal Functionals for Exchange and
                                  Correlation in Density Functional
                                  Theory: Application to Atoms and to
                                  Small Atomic Clusters  . . . . . . . . . 499--508
                 Jiahu Wang and   
           Vedene H. Smith, Jr.   Fermi and Coulomb Holes of Molecules in
                                  Excited States . . . . . . . . . . . . . 509--519
         Martin Lüders and   
                 E. K. U. Gross   Frequency-Dependent Linear Response of
                                  Superconducting Systems  . . . . . . . . 521--533
                 Boris P. Zapol   Integral-Geometrical Consideration of
                                  Density Matrices . . . . . . . . . . . . 535--545
            Orville W. Day, Jr.   A Local One-Electron Operator for the
                                  Generalized-Overlap Amplitudes . . . . . 547--562
              Heiko Gerwens and   
                       Karl Jug   Modeling of the Mutual Molecular
                                  Polarization with an Electronegativity
                                  Equalization Approach  . . . . . . . . . 563--573
               Sven Tobisch and   
                   Horst Boegel   Theoretical Studies of Organonickel
                                  Compounds. I. A Density Functional and
                                  Ab Initio HF Study . . . . . . . . . . . 575--587
              J. G. Aguilar and   
                 A. Mananes and   
                M. J. Lopez and   
              M. P. Iniguez and   
                   J. A. Alonso   Vibrational Frequencies of Sodium
                                  Clusters . . . . . . . . . . . . . . . . 589--601
        Roman F. Nalewajski and   
                 Artur Michalak   Use of Charge Sensitivity Analysis in
                                  Diagnosing Chemisorption Clusters:
                                  Minimum-Energy Coordinate and Fukui
                                  Function Study of Model
                                  Toluene-(V$_2$O$_5$) Systems . . . . . . 603--613
              Luca Paglieri and   
          Giorgina Corongiu and   
         Darío A. Estrin   Solvent Effects in Density Functional
                                  Calculations of Uracil and Cytosine
                                  Tautomerism  . . . . . . . . . . . . . . 615--625
                  E. Romera and   
               J. S. Dehesa and   
      R. J. Yáñez   The Weizsäcker functional: Some rigorous
                                  results  . . . . . . . . . . . . . . . . 627--632
              Janusz Mrozek and   
                 Artur Michalak   Chemical Reactivity Trends of Ergotamine
                                  and Butenolide from Electrostatic
                                  Potentials and Charge Sensitivities  . . 633--644
                Carlo Adamo and   
                 Francesco Lelj   Stationary Point Structure and
                                  Energetics: Density Functional Study
                                  Including Solvent Effects on the
                                  Tautomerization of Formamide and
                                  2-Pyridone . . . . . . . . . . . . . . . 645--653
                      Anonymous   Diskette Submission Instructions . . . . iii--iii
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmi
                 Robert G. Parr   Announcement . . . . . . . . . . . . . . i

International Journal of Quantum Chemistry
Volume 56, Number 6, December 15, 1995

        Romauld B. S\lupski and   
                 Jan Wasilewski   A DFT study of the ground state of the
                                  N$_3$ radical  . . . . . . . . . . . . . 655--661
              Tzonka Mineva and   
                 Nino Russo and   
               Marirosa Toscano   Self consistent reaction field theory of
                                  solvent effects in the framework of
                                  Gaussian density functional method . . . 663--668
              Tzonka Mineva and   
                 Nino Russo and   
             Emilia Sicilia and   
               Marirosa Toscano   Spectroscopic constants of SiH$_2$,
                                  GeH$_2$, SnH$_2$, and their cations and
                                  anions from density functional
                                  computations . . . . . . . . . . . . . . 669--675
        Christopher A. Reynolds   Density functional calculation of
                                  quinone electrode potentials . . . . . . 677--687
                R. Pis Diez and   
          M. P. Iñtiguez   Density functional study of the
                                  intershell interaction energy in carbon
                                  onions . . . . . . . . . . . . . . . . . 689--696
            Vincenzo Barone and   
            Laura Orlandini and   
                    Carlo Adamo   Proton transfer in small model systems:
                                  A density functional study . . . . . . . 697--705
              Bijoy Kr. Dey and   
                      B. M. Deb   Time-dependent quantum fluid dynamics of
                                  the photoionization of the He atom under
                                  an intense laser field . . . . . . . . . 707--732
                Jan Andzelm and   
                  Jon Baker and   
            Andrew Scheiner and   
                  Michael Wrinn   A density functional study of chemical
                                  reactions  . . . . . . . . . . . . . . . 733--746
               J. C. Angulo and   
  R. J. Yáñez and   
          J. Antolín and   
                       A. Zarzo   Maximum-entropy analysis of atomic
                                  Compton profiles . . . . . . . . . . . . 747--752
               H. Chermette and   
                A. Lembarki and   
                P. Gulbinat and   
                       J. Weber   Comparison of the performance of various
                                  gradient-corrected exchange and
                                  correlation functionals in density
                                  functional theory: Case studies of CO
                                  and N$_2$O molecules . . . . . . . . . . 753--762
                  I. Porras and   
            F. J. Gálvez   Applications of some bounds to density
                                  functionals for atoms  . . . . . . . . . 763--769
                R. Kaschner and   
                U. Saalmann and   
                 G. Seifert and   
                       M. Gausa   Density functional calculations of
                                  structures and ionization energies for
                                  heavy group V cluster anions . . . . . . 771--777
                  Ewa Broclawik   On the electronic structure of
                                  transition-metal oxide cations: DFT
                                  Calculations for VO$^+$ and MoO$^+$  . . 779--785
                   W. Windl and   
                   K. Karch and   
                  P. Pavone and   
             O. Schütt and   
                     D. Strauch   Full ab initio calculation of
                                  second-order Raman spectra of
                                  semiconductors . . . . . . . . . . . . . 787--790
          Herwig K. Schweng and   
             Helga M. Böhm   Antiferromagnetic ordering in a
                                  two-dimensional electron liquid  . . . . 791--799
                   K. Karch and   
                  P. Pavone and   
                   W. Windl and   
                 D. Strauch and   
                   F. Bechstedt   Ab initio calculation of structural,
                                  lattice dynamical, and thermal
                                  properties of cubic silicon carbide  . . 801--817
        Fernando Mendizabal and   
           Renato Contreras and   
                    Arie Aizman   A model for the charge capacity of 1 T
                                  --TiS$_2$ intercalated with Li . . . . . 819--823
             B. M. Relovsky and   
                       H. Ruder   Ground-state energies of atomic chains
                                  in superstrong magnetic fields . . . . . 825--830
                 P. Cortona and   
 A. Villafiorita Monteleone and   
                      P. Becker   Direct calculations of charge densities
                                  of solids: Applications to the
                                  alkali-earth sulfides  . . . . . . . . . 831--837
                     A. Bol and   
               J. A. Alonso and   
             J. M. López   Density functional theory of the
                                  collective electronic excitations in
                                  Na$_n$ K$_n$ clusters  . . . . . . . . . 839--846
             C. J\kedrzejek and   
           A. Wy\.zli\'nski and   
                       J. Gryko   Nonlocal density functional calculations
                                  of the jellium metal surface . . . . . . 847--860
                      Anonymous   List of participants . . . . . . . . . . 861--873
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmi
                 Robert G. Parr   Announcement . . . . . . . . . . . . . . xi


International Journal of Quantum Chemistry
Volume 57, Number 1, January 5, 1996

        Per-Olov O. Löwdin   In Memory of Jean-Louis Calais . . . . . 1--2
José L. Gázquez and   
                Juvencio Robles   On the Conjoint Gradient Correction to
                                  the Hartree--Fock Kinetic and Exchange
                                  Energy Density Functionals . . . . . . . 3--6
              Daniel A. Morales   Analytical Formulas for the Eigenvalues
                                  and Eigenfunctions of a $d$-Dimensional
                                  Hydrogen Atom with a Potential Defined
                                  by Gauss' Law  . . . . . . . . . . . . . 7--15
             Oleg Gritsenko and   
         Robert van Leeuwen and   
             Evert Jan Baerends   Structure of the Optimized Effective
                                  Kohn--Sham Exchange Potential and Its
                                  Gradient Approximations  . . . . . . . . 17--33
                   S. Olszewski   Distribution of Electron Orbits Having a
                                  Definite Angular Momentum in a Static
                                  Magnetic Field . . . . . . . . . . . . . 35--41
José Zúñiga and   
            Mercedes Alacid and   
            Alberto Requena and   
                 Adolfo Bastida   Matrix Elements for the Modified
                                  Poschl--Teller Potential . . . . . . . . 43--51
                  T. Negadi and   
                      M. Kibler   The Periodic Table in Flatland . . . . . 53--61
                    H. Ta\cseli   On the Exact Solution of the Schrödinger
                                  Equation with a Quartic Anharmonicity    63--71
           Yoichi Yamaguchi and   
                   Tokio Yamabe   Ab Initio Torsional Potentials in Silole
                                  Dimers . . . . . . . . . . . . . . . . . 73--78
             Jeonghee Seong and   
             Jong Keun Park and   
                     Hosung Sun   Ab Initio Study on NH$^+$: Transition
                                  Dipole Moments, Transition
                                  Probabilities, and Radiative Lifetimes   79--87
            Toshikatsu Koga and   
                Ajit J. Thakkar   Kinetic Energy Analysis of Atomic
                                  Multiplets . . . . . . . . . . . . . . . 89--94
                 Yuxiang Bu and   
                Zhaohua Cao and   
                     Xinyu Song   Ab Initio Studies on Hydrogen-Transfer
                                  Tunneling for Cl + HCl Abstraction
                                  Hydrogen Reaction  . . . . . . . . . . . 95--104
                  Ole Swang and   
            Knut Faegri Jr. and   
                 Odd Gropen and   
                   Ulf Wahlgren   Chemisorption of Hydrogen and Oxygen
                                  Atoms on a Cobalt Surface: a Quantum
                                  Chemical Cluster Model Study . . . . . . 105--111
               S. Olszewski and   
                 T. Kwiatkowski   Properties of Non-Bloch LCAO Wave
                                  Functions for Cubic Crystals in the
                                  Presence of an External Electric Field   113--121
               Ibon Alkorta and   
                  Juan J. Perez   Molecular Polarization Potential Maps of
                                  the Nucleic Acid Bases . . . . . . . . . 123--135
                      Anonymous   Announcement . . . . . . . . . . . . . . 137--137
                      Anonymous   Announcement . . . . . . . . . . . . . . 139--139
                      Anonymous   Diskette Submission Instructions . . . . i--i
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmi

International Journal of Quantum Chemistry
Volume 57, Number 2, January 15, 1996

             Donald B. Kinghorn   Integrals and Derivatives for Correlated
                                  Gaussian Functions Using Matrix
                                  Differential Calculus  . . . . . . . . . 141--155
                     Zhi He and   
                 Elfi Kraka and   
                  Dieter Cremer   Application of Quadratic CI with
                                  Singles, Doubles, and Triples (QCISDT):
                                  An Attractive Alternative to CCSDT . . . 157--172
                  Mitio Inokuti   Remarks on Stopping Power: Its
                                  Connections with Particle Transport and
                                  with the Electronic Structure of Matter  173--182
                T. A. Keith and   
             R. F. W. Bader and   
                        Y. Aray   Structural Homeomorphism Between the
                                  Electron Density and the Virial Field    183--198
            Robert A. Kirby and   
                 Aage E. Hansen   Study of locally dense and locally
                                  saturated basis sets in localized
                                  molecular orbital calculations of
                                  nuclear shielding: Ab initio LORG
                                  calculations for $^{13}$C and $^{17}$O
                                  in norbornenone  . . . . . . . . . . . . 199--205
                   Zhiru Li and   
                Fu-Ming Tao and   
                   Yuh-Kang Pan   Calculation of Bond Dissociation
                                  Energies of Diatomic Molecules Using
                                  Bond Function Basis Sets with
                                  Counterpoise Corrections . . . . . . . . 207--212
               Branko S. Jursic   Density Functional Calculations of
                                  Difluorodiazete Structures with
                                  Gaussian-Orbital-Type Approach . . . . . 213--217
           Kiril B. Tolpygo and   
              Helen A. Grebneva   Effect of the state of $h-b-1$ hydrogen
                                  bond on the character of some atom
                                  vibrations in guanine-cytosine pair of
                                  the DNA molecule . . . . . . . . . . . . 219--227
                Tse-Ming Ho and   
               Tse-Chiang Chang   Electric-Field Gradient Calculations for
                                  Atoms with Axial Symmetry  . . . . . . . 229--233
                     P. Bracken   Investigation of Some Soluble Lattice
                                  Spin Models  . . . . . . . . . . . . . . 235--243
                R. Cardenas and   
                  J. Andres and   
                  J. Krechl and   
                M. Campillo and   
                       O. Tapia   On a Possible Invariance of a Transition
                                  Structure to the Effects Produced by
                                  Ancillary H-Bonding Molecules: Modeling
                                  the Effects of Ser-48 in the
                                  Hydride-Transfer Step of Liver Alcohol
                                  Dehydrogenase  . . . . . . . . . . . . . 245--257
          Erkki J. Brändas   Book Review: \booktitleAlgebraic
                                  approach to simple quantum systems,
                                  Barry G. Adams, Springer-Verlag, Berlin,
                                  Heidelberg, 1994, 451 pp., 77 tables, 1
                                  floppy disk. Softcover DM 68, ISBN
                                  3-540-57801-3  . . . . . . . . . . . . . 259--259
          Erkki J. Brändas   Book Review: \booktitleThe beginnings of
                                  cancer in the cell. Janos Ladik and
                                  Wolfgang Förner, Springer Verlag, Berlin,
                                  Heidelberg, 1994, 194 pp., 47 figures.
                                  Hardcover DM 78, ISBN 3-540-57962-1  . . 261--261
                      Anonymous   Announcement . . . . . . . . . . . . . . 263--263
                      Anonymous   Diskette Submission Instructions . . . . i
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmi

International Journal of Quantum Chemistry
Volume 57, Number 3, February 5, 1996

          Ernst Joachim Weniger   Nonlinear sequence transformations: A
                                  computational tool for quantum
                                  mechanical and quantum chemical
                                  calculations . . . . . . . . . . . . . . 265--280
              E. van Lenthe and   
             R. van Leeuwen and   
             E. J. Baerends and   
                 J. G. Snijders   Relativistic Regular Two-Component
                                  Hamiltonians . . . . . . . . . . . . . . 281--293
           Dudley R. Herschbach   Dimensional Scaling and Renormalization  295--308
             John P. Perdew and   
                   Kieron Burke   Comparison Shopping for a
                                  Gradient-Corrected Density Functional    309--319
                 R. Bianchi and   
              D. Bressanini and   
               P. Cremaschi and   
                   M. Mella and   
                      G. Morosi   Wave-Function Optimization by Least
                                  Squares Fitting of the Exact Wave
                                  Function Sampled by Quantum Monte Carlo  321--325
            W. P. Reinhardt and   
                   Seungsuk Han   Exploiting the Analyticity of Schrödinger
                                  Operators: Theory and the Computation of
                                  Partial Cross Sections . . . . . . . . . 327--341
               O. Kühn and   
                 D. Malzahn and   
                         V. May   Theoretical Description of Dissipative
                                  Vibrational Dynamics Using the Density
                                  Matrix in the State Representation . . . 343--353
         Robert C. Morrison and   
        Jerry R. Mizell Jr. and   
             Orville W. Day Jr.   Generalized Overlap Amplitudes for the
                                  Lithium Atom . . . . . . . . . . . . . . 355--360
        György G. Ferenczy   The Self-Consistent Nonorthogonal Group
                                  Function Approach in Reduced Basis
                                  Frozen-Core Calculations . . . . . . . . 361--367
         Ermanno Gianinetti and   
                Ida Vandoni and   
                 Sergio Colombo   Optimization of a Spin-Coupled Wave
                                  Function Built with Partially
                                  Orthogonalized Orbitals  . . . . . . . . 369--375
        Roman F. Nalewajski and   
                  Janusz Mrozek   Hartree--Fock difference approach to
                                  chemical valence: Three-electron indices
                                  in UHF approximation . . . . . . . . . . 377--389
            Orville W. Day, Jr.   The Extended Koopmans' Theorem Fock
                                  Operator and the Generalized Overlap
                                  Amplitude One-Electron Operator  . . . . 391--399
                 John Avery and   
   Tom Bòrsen Hansen and   
              Minchang Wang and   
                 Frank Antonsen   Sturmian Basis Sets in Momentum Space    401--411
       A. L. Tchougréeff   Quantum Mechanical Models in Catalysis   413--422
              Akitomo Tachibana   New Formulation of the Analytical
                                  Electronic Energy and the Regional
                                  Density Functional Theory  . . . . . . . 423--428
        Rudolf Polák and   
     Ivana Paidarová and   
 Vladimír S\^\ipirko and   
                Philip J. Kuntz   On the Fragmentation Dynamics of NH$_3$
                                  $\rightarrow$ NH$_2$ + H. I. MRD CI
                                  Potential Energy Surfaces  . . . . . . . 429--440
  Jir\^\ií Fis\^\ier and   
              Jan Vojtík   CI study of rovibrational dependence of
                                  nuclear quadrupole coupling constants of
                                  all isotopic variants of OH$^+$ in the
                                  X\,$^3\Sigma^-$ state  . . . . . . . . . 441--448
                  P. Csavinszky   Numerical Investigation of a Lower Bound
                                  to the Thomas--Fermi Kinetic Energy and
                                  the Validity of the Lieb Conjecture for
                                  H$^-$, He, Li$^+$, B3$^+$, O$_6$$^+$,
                                  Ne$_8$$^+$, and Mg$_{12}$$^+$  . . . . . 449--452
                    A. V. Titov   A two-step method of calculation of the
                                  electronic structure of molecules with
                                  heavy atoms: Theoretical aspect  . . . . 453--463
              Bo-Cheng Wang and   
               Liang-Jye Yu and   
                   Wen-Jwu Wang   A Semiempirical Study of C$_{24}$N$_4$
                                  and Its Boron-Nitrogen Analogs . . . . . 465--470
             S. R. Nogueira and   
              Diana Guenzburger   Relativistic Effects on the Electronic
                                  Structure and Bonding of
                                  (Ir(CN)$_5$)$_3^-$ . . . . . . . . . . . 471--479
          Shigeyoshi Sakaki and   
                  Yasuo Musashi   A theoretical study on CO$_2$ insertion
                                  into an M\bondH bond (M = Rh and Cu) . . 481--491
           D. Suárez and   
            R. López and   
         J. González and   
                T. L. Sordo and   
                    J. A. Sordo   Ab initio study of the effect of
                                  CH\dottedbondO hydrogen bonding on the
                                  \em exo/endo stereoselectivity of
                                  Diels--Alder reactions of
                                  2-substituted-1,3-dienes with sulfur
                                  dioxide  . . . . . . . . . . . . . . . . 493--499
            David L. Cooper and   
               Robert Ponec and   
    Thorstein Thorsteinsson and   
                     Guido Raos   Pair Populations and Effective Valencies
                                  from Ab Initio SCF and Spin-Coupled Wave
                                  Functions  . . . . . . . . . . . . . . . 501--518
            Boris F. Minaev and   
               Hans Ågren   Spin-Catalysis Phenomena . . . . . . . . 519--532
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmi

International Journal of Quantum Chemistry
Volume 57, Number 4, February 15, 1996

        Julianna A. Altmann and   
          Nicholas C. Handy and   
          Victoria E. Ingamells   A Study of the Performance of Numerical
                                  Basis Sets in DFT Calculations on
                                  Sulfur-Containing Molecules  . . . . . . 533--542
              Jan Vojtík   Static Characteristics of the Ionization
                                  Event in the He(23S)-HD Collision System 543--550
             Jaroslav Vacek and   
                    Pavel Hobza   On the Thermodynamic Characteristics of
                                  the Benzene\dottedbondAr$_2$ Complex: An
                                  Application of the Ab Initio
                                  Intermolecular Potential . . . . . . . . 551--557
                M. Esseffar and   
                    A. Luna and   
               O. Mó and   
         M. Yáñez   High-level ab initio calculations on
                                  CH$^+_2$ ($^2$ A$_1$) + PO($^2$ II)
                                  reactions  . . . . . . . . . . . . . . . 559--566
             Mercedes Rubio and   
        Enrique Ortí and   
José Sánchez-Marín   A Study of Coronene-Coronene Association
                                  Using Atom-Atom Pair Potentials  . . . . 567--573
            A. Yiannopoulou and   
               T. Leininger and   
                A. M. Lyyra and   
                      G-H Jeung   Theoretically Calculated Rovibronic
                                  Transition Spectra of KRb  . . . . . . . 575--585
                     V. Galasso   Theoretical Study of Spectroscopic
                                  Properties of Bicyclobutane,
                                  Tricyclopentane, Tricyclohexane, and
                                  Octabisvalene  . . . . . . . . . . . . . 587--594
                  C. Daniel and   
         R. De Vivie-Riedle and   
                M.-C. Heitz and   
                    J. Manz and   
                   P. Saalfrank   From Laser Control of Vibrationally
                                  Mediated Photodissociation to
                                  Photodesorption: Model Simulations of
                                  Breaking Metal-Ligand Bonds in
                                  Organometallic Molecules, Clusters, and
                                  Adsorbates at Surfaces . . . . . . . . . 595--609
   M. C. Bacchus-Montabonel and   
                      F. Fraija   State-Selective Electron Capture
                                  Processes in Collisions Involving Boron
                                  Ions . . . . . . . . . . . . . . . . . . 611--623
                 Jan Wasilewski   A Classification of Open-Shell States of
                                  Molecules  . . . . . . . . . . . . . . . 625--640
           W. H. E. Schwarz and   
               A. Rutkowski and   
                     S. G. Wang   Understanding Relativistic Effects of
                                  Chemical Bonding . . . . . . . . . . . . 641--653
                    D. Marx and   
                 E. S. Fois and   
                  M. Parrinello   Static and Dynamic Density Functional
                                  Investigation of Hydrated Beryllium
                                  Dications  . . . . . . . . . . . . . . . 655--662
            A. V. Soudackov and   
          A. L. Tchougreeff and   
                 I. A. Misurkin   Crystal-Field Splittings and Optical
                                  Spectra of Transition-Metal Mixed-Ligand
                                  Complexes by Effective Hamiltonian
                                  Method . . . . . . . . . . . . . . . . . 663--671
          Akitomo Tachibana and   
            Susumu Kawauchi and   
            Koichi Nakamura and   
                 Hideyuki Inaba   Density Functional Theory of Chemical
                                  Reactivity Indices in Some Ion-Molecule
                                  Reaction Systems . . . . . . . . . . . . 673--682
                Ingvar Lindgren   Relativistic Many-Body and QED
                                  Calculations on Atomic Systems . . . . . 683--695
               E. A. Rykova and   
             N. M. Klimenko and   
          A. I. Grigorév   Theoretical Studies of Structure,
                                  Stability, and Chemical Bonding in
                                  Oxohydride OM$_4$H$_6$ Complexes . . . . 697--705
               Lawrence L. Lohr   Energies and Structures of Rotating
                                  Argon Clusters: Analytic Descriptions
                                  and Numerical Simulations  . . . . . . . 707--714
               Xiao-Yuan Fu and   
               Qing-Ming Li and   
                    De-Cai Fang   Theoretical Studies on the Elimination
                                  of Hydrogen Fluoride from Alkyl Fluoride
                                  and Its Substituent Effect . . . . . . . 715--719
                 Venelin Enchev   Tautomerism in
                                  2,2$\prime$-bipyridyl-3,3$\prime$-diol   721--728
      Marina Cotta Ramusino and   
            Gianfranco La Manna   Ab Initio Study of Lithiated
                                  ${N}$-Methylpyridones  . . . . . . . . . 729--733
                   Roman Bo\vca   Platinum-Centered Octakis
                                  (Triphenylphosphino gold) Clusters: a
                                  Relativistic MO Study  . . . . . . . . . 735--740
                E. F. Sheka and   
       V. D. Khavryutchenko and   
                   V. A. Zayetz   Computer Modeling of Assembly of Atoms
                                  in an Electric Field . . . . . . . . . . 741--755
              Andrzej Nowek and   
            Jerzy Leszczy\'nski   An ab initio study on HXC(double bond)O
                                  \ldots HY molecular complexes (X, Y $=$
                                  F, Cl) . . . . . . . . . . . . . . . . . 757--766
             Ye. A. Andreev and   
                  I. V. Repyakh   Quantum Chemical Study of Self-Organized
                                  Water Fractals . . . . . . . . . . . . . 767--773
                C. Kozmutza and   
                   E. Kapuy and   
               E. M. Evleth and   
                   J. Pipek and   
                       L. Trezl   Application of the Localized
                                  Representation for Studying Interaction
                                  Energies . . . . . . . . . . . . . . . . 775--780
               Carl Trindle and   
              Sambhu Nath Datta   Molecular Orbital Studies on the Spin
                                  States of Nitroxide Species: Bis- and
                                  Trisnitroxymetaphenylene,
                                  1,1-Bisnitroxyphenylethylene, and
                                  4,6-Dimethoxy-1,3-dialkylnitroxybenzenes 781--799
             A. Bouferguene and   
                   M. Fares and   
                   P. E. Hoggan   STOP: a Slater-Type Orbital Package for
                                  Molecular Electronic Structure
                                  Determination  . . . . . . . . . . . . . 801--810
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmi

International Journal of Quantum Chemistry
Volume 57, Number 5, March 5, 1996

        Beno\^\it Champagne and   
    Jean-Marie André and   
                Yngve Öhrn   Ab Initio Dynamic Polarizabilities of
                                  Polymers. I. Hydrogen Chain Models . . . 811--821
       Aldo Amore Bonapasta and   
                 Lorenzo Pavesi   Hydrogen Interaction with Shallow and
                                  Deep Centers in GaAs . . . . . . . . . . 823--841
               L. Turi Nagy and   
                  D. Tunega and   
                     M. Li\vska   Modeling of Interaction Properties of
                                  Surfaces of Phyllosilicates: a
                                  Theoretical Forecast of Adsorption
                                  Isotherms of Noble Gases at the Talc
                                  Surface  . . . . . . . . . . . . . . . . 843--849
                 E. B. Starikov   Ab Initio Crystal Orbital Calculations
                                  on Three-Dimensional Crystals of Large
                                  Bioorganic Molecules and Polymers  . . . 851--860
  João B. L. Martins and   
         Juan Andrés and   
                Elson Longo and   
                     C. A. Taft   H$_2$O and H$_2$ Interaction with ZnO
                                  Surfaces: a MNDO, AM1, and PM3
                                  Theoretical Study with Large Cluster
                                  Models . . . . . . . . . . . . . . . . . 861--870
                 I. Flamant and   
               D. H. Mosley and   
                J. Delhalle and   
         J. M. André and   
                  J. G. Fripiat   RHF Ab initio electronic and molecular
                                  structures of a
                                  (\bondBe$_2$\bond)$_\infty$ chain  . . . 871--879
                 David Fuks and   
                  Simon Dorfman   Phase Diagram of Atom-Vacancy Solid
                                  Solution . . . . . . . . . . . . . . . . 881--886
     Peter Miku\vsík and   
  S\vs te\vepán Pick and   
     Norberto J. Castellani and   
Pierre Légaré and   
               Claude Demangeat   Hydrogen chemisorption on Pt/Ni (111)
                                  systems  . . . . . . . . . . . . . . . . 887--896
                 David Fuks and   
                  Simon Dorfman   Effective Mixing Potentials and Ordering
                                  Thermodynamics of Alloys . . . . . . . . 897--901
   A. L. Tchougréeff and   
              M. B. Darkhovskii   Lattice Relaxation and Order in the
                                  Low-Spin to High-Spin Transitions in
                                  Molecular Crystals . . . . . . . . . . . 903--912
                  Irina Repyakh   First $\pi$-electron transitions in
                                  finite polymethine chains  . . . . . . . 913--918
               R. F. Bishop and   
                 R. G. Hale and   
                        Y. Xian   A Microscopic Study of the Quantum
                                  Critical Behavior of the Spin-$1/2$
                                  Anisotropic Heisenberg Models  . . . . . 919--927
        Vincent K. W. Cheng and   
             Michaela Flock and   
                  Michael Ramek   Ab Initio SCF Structure Investigation of
                                  $\beta$-Hydroxypropionic Acid and
                                  3-Aminopropionamide  . . . . . . . . . . 929--941
              R. Friedemann and   
                   C. Breitkopf   Theoretical Studies on the
                                  Decarboxylation Reaction in Thiamin
                                  Catalysis  . . . . . . . . . . . . . . . 943--948
                Misako Aida and   
            Motohisa Kaneko and   
                  Michel Dupuis   An Ab Initio MO Study on the Thymine
                                  Dimer and Its Radical Cation . . . . . . 949--957
     Ji\vrí \vSponer and   
                    Pavel Hobza   DNA Base Amino Groups and Their Role in
                                  Molecular Interactions: Ab Initio and
                                  Preliminary Density Functional Theory
                                  Calculations . . . . . . . . . . . . . . 959--970
        Gianfranco La Manna and   
               Giampaolo Barone   The Molecular Structure of
                                  $N$-Hydroxyurea  . . . . . . . . . . . . 971--974
     Herman J. C. Berendsen and   
                    Janez Mavri   Approach to Nonadiabatic Transitions by
                                  Density Matrix Evolution and Molecular
                                  Dynamics Simulations . . . . . . . . . . 975--983
                      Anonymous   List of participants . . . . . . . . . . 985--1018
                      Anonymous   Diskette Submission Instructions . . . . i
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International Journal of Quantum Chemistry
Volume 57, Number 6, March 15, 1996

                 P. Bracken and   
            J. \vCí\vzek   Interpolant Polynomial Technique Applied
                                  to the PPP Model. I. Asymptotics for
                                  Excited States of Cyclic Polyenes in the
                                  Finite Cyclic Hubbard Model  . . . . . . 1019--1031
        J. \vCí\vzek and   
                     P. Bracken   Interpolant Polynomial Technique Applied
                                  to the PPP Model. II. Testing the
                                  Interpolant Technique on the Hubbard
                                  Model  . . . . . . . . . . . . . . . . . 1033--1048
                   I. Mayer and   
     Á. Vibók and   
           G. Halász and   
                     P. Valiron   A BSSE-free SCF algorithm for
                                  intermolecular interactions. III.
                                  Generalization for three-body systems
                                  and for using bond functions . . . . . . 1049--1055
                   F. A. Matsen   Spin-free quantum chemistry. XXVI. The
                                  Ising, small-bipolaron theory of cuprate
                                  superconductivity  . . . . . . . . . . . 1057--1066
           Alex H. De Vries and   
           Piet Th. Van Duijnen   Solvatochromism of the $\pi*\leftarrow
                                  n$ transition of acetone by combined
                                  quantum mechanical--classical mechanical
                                  calculations . . . . . . . . . . . . . . 1067--1076
   Marco A. Núñez   Asymptotic Behavior of Electron
                                  Densities and Computation of
                                  One-Electron Properties  . . . . . . . . 1077--1096
     Katarzyna Tkacz-Smiech and   
            Wieslaw S. Ptak and   
             Andrzej Kolezynski   Model Potentials in Studies of Atomic
                                  Electron Density Distribution  . . . . . 1097--1106
                De-Cai Fang and   
                   Xiao-Yuan Fu   Ab initio studies on the mechanism of
                                  the fluoroketene-imine cycloaddition
                                  reaction: Via a \em gauche or \em trans
                                  intermediate . . . . . . . . . . . . . . 1107--1114
                M. Berrondo and   
              J. F. Rivas-Silva   Cluster models of ionic crystals: Band
                                  gaps . . . . . . . . . . . . . . . . . . 1115--1119
           K. D. Schierbaum and   
                    Wei-Xing Xu   The electronic structure of intrinsic
                                  defects at TiO$_2$ (110) surfaces: an ab
                                  initio molecular orbital study . . . . . 1121--1129
                   K. B. Whaley   Book Review: \booktitleQuantum mechanics
                                  in chemistry, G. C. Schatz and M. A.
                                  Ratner, Prentice Hall, Englewood Clifs,
                                  New Jersey, 1993 . . . . . . . . . . . . 1131--1131
                      Anonymous   Announcement . . . . . . . . . . . . . . 1133--1133
                      Anonymous   Diskette Submission Instructions . . . . xiii
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmi
                      Anonymous   Volume Table of Contents . . . . . . . . i


International Journal of Quantum Chemistry
Volume 58, Number 1, 1996

           Per-Olov Löwdin   International Journal of Quantum
                                  Chemistry --- a journal devoted to
                                  quantum theory and computations in
                                  chemistry, condensed matter physics, and
                                  biology  . . . . . . . . . . . . . . . . 1--2
                S. Adhikari and   
                 D. N. Nath and   
            S. P. Bhattacharyya   Generalized Rabi Oscillations in a
                                  Three-Level Metastable System Under
                                  Periodic and Quasiperiodic Perturbations 3--10
               J. C. Angulo and   
         R. J. Yañez and   
               J. S. Dehesa and   
                      E. Romera   Monotonicity Properties of the Atomic
                                  Charge Density Function  . . . . . . . . 11--21
                 E. Ley-Koo and   
    S. Mateos-Cortés and   
                G. Villa-Torres   Vibrational-Rotational Levels and
                                  Franck--Condon Factors of Diatomic
                                  Molecules via Morse Potentials in a Box  23--28
     Charu A. Chandrasekher and   
             K. S. Griffith and   
             Gregory I. Gellene   Symmetry breaking and electron
                                  correlation in O$_2^-$, O$_2$, and
                                  O$_2^+$: a comparison of coupled cluster
                                  and quadratic configuration interaction
                                  approaches . . . . . . . . . . . . . . . 29--39
               Branko S. Jursic   A Study of Nitrogen Oxides by Using
                                  Density Functional Theory and Their
                                  Comparison with Ab Initio and
                                  Experimental Data  . . . . . . . . . . . 41--46
        Stanislav Böhm and   
             Diana Antipova and   
                   Josef Kuthan   Methanediol Decomposition Mechanisms: a
                                  Study Considering Various Ab Initio
                                  Approaches . . . . . . . . . . . . . . . 47--55
              A. K. Chandra and   
               V. Sreedhara Rao   Nonperfect synchronization of
                                  bond-forming and bond-rupturing
                                  processes in the reaction H $+$ H$_2$
                                  $\rightarrow$ H$_2$ $+$ H  . . . . . . . 57--65
       A. L. Tchougréeff   Quantum Mechanical Models for
                                  Organometallic Reactivity  . . . . . . . 67--84
                    G. Dive and   
                D. Dehareng and   
                     D. Peeters   Proposition for the Acylation Mechanism
                                  of Serine Proteases: a One-Step Process? 85--107
          Fernando Bernardi and   
             Andrea Bottoni and   
               Rita Casadio and   
            Piero Fariselli and   
                    Adelio Rigo   An Ab Initio Study of the Dioxygen
                                  Binding Site of Hemocyanin: a Comparison
                                  Between CASSCF, CASPT2, and DFT
                                  Approaches . . . . . . . . . . . . . . . 109--119
                      Anonymous   Diskette Submission Instructions . . . . i
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International Journal of Quantum Chemistry
Volume 58, Number 2, 1996

                     K. Jug and   
                   M. C. Zerner   Preface  . . . . . . . . . . . . . . . . 121--121
                Brett I. Dunlap   Accurate Density Functional Calculations
                                  on Large Systems . . . . . . . . . . . . 123--132
            James J. P. Stewart   Application of Localized Molecular
                                  Orbitals to the Solution of
                                  Semiempirical Self-Consistent Field
                                  Equations  . . . . . . . . . . . . . . . 133--146
      Christoph Van Wüllen   On the use of common effective core
                                  potentials in density functional
                                  calculations. I. Test calculations on
                                  transition-metal carbonyls . . . . . . . 147--152
       Gérald Monard and   
                Michel Loos and   
       Vincent Théry and   
             Kristofor Baka and   
              Jean-Louis Rivail   Hybrid Classical Quantum Force Field for
                                  Modeling Very Large Molecules  . . . . . 153--159
            A. V. Soudackov and   
   A. L. Tchougréeff and   
                 I. A. Misurkin   Ground-state multiplicities and $d$--$d$
                                  excitations of transition-metal
                                  complexes by effective Hamiltonian
                                  method . . . . . . . . . . . . . . . . . 161--173
           G. M. Zhidomirov and   
           N. U. Zhanpeisov and   
           I. L. Zilberberg and   
                  I. V. Yudanov   On Some Ways of Modifying Semiempirical
                                  Quantum Chemical Methods . . . . . . . . 175--184
                 G. Seifert and   
                 D. Porezag and   
                 Th. Frauenheim   Calculations of Molecules, Clusters, and
                                  Solids with a Simplified LCAO-DFT-LDA
                                  Scheme . . . . . . . . . . . . . . . . . 185--192
     Agnes Derecskei-Kovacs and   
             Dennis S. Marynick   Nonempirical wave functions for very
                                  large molecules. I. The PRDDO/M method   193--202
              W. A. De Jong and   
               W. C. Nieuwpoort   Relativity and the Chemistry of UF$_6$:
                                  a Molecular Dirac--Hartree--Fock-CI
                                  Study  . . . . . . . . . . . . . . . . . 203--216
                      Anonymous   Announcement . . . . . . . . . . . . . . 217--217
                      Anonymous   Diskette Submission Instructions . . . . i
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmi

International Journal of Quantum Chemistry
Volume 58, Number 3, 1996

             Lorenzo Pisani and   
           Laurent De Windt and   
                Enrico Clementi   Comments on the Topic ``Computation of
                                  Large Molecules''  . . . . . . . . . . . 219--240
         Anna Maria Ferrari and   
           Gianfranco Pacchioni   Size and Shape Dependence of the
                                  Electrostatic Potential in Cluster
                                  Models of the MgO (100) Surface  . . . . 241--250
               Georg Jansen and   
    François Colonna and   
János G. Ángyán   Mixed Quantum-Classical Calculations on
                                  the Water Molecule in Liquid Phase:
                                  Influence of a Polarizable Environment
                                  on Electronic Properties . . . . . . . . 251--265
              Jerome Devemy and   
     Marie-Madeleine Rohmer and   
                Marc Benard and   
                 Rene Ernenwein   Standard and Direct Methods in Ab Initio
                                  Hartree--Fock Calculations: Application
                                  to Polyoxometallates, Organometallic
                                  Clusters, and Polypeptides . . . . . . . 267--281
                       Karl Jug   Extension of Semiempirical Methods to
                                  Simulation of Surfaces . . . . . . . . . 283--295
               P. Reinhardt and   
            B. A. Heß and   
                M. Causá   Electronic and Geometrical Structure of
                                  Bulk Rutile Studied with Hartree--Fock
                                  and Density Functional Methods . . . . . 297--306
              Jean-Louis Calais   Finite and Extended Systems  . . . . . . 307--313
                      Anonymous   List of Participants . . . . . . . . . . 315--318
          Ernst Joachim Weniger   Erratum: Nonlinear Sequence
                                  Transformations: a Computational Tool
                                  for Quantum Mechanical and Quantum
                                  Chemical Calculations  . . . . . . . . . 319--321
                      Anonymous   Diskette Submission Instructions . . . . i
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International Journal of Quantum Chemistry
Volume 58, Number 4, 1996

             Á. Nagy and   
                 Robert G. Parr   Information Entropy as a Measure of the
                                  Quality of an Approximate Electronic
                                  Wave Function  . . . . . . . . . . . . . 323--327
                J. Schirmer and   
                     F. Mertins   Size Consistency of an Algebraic
                                  Propagator Approach  . . . . . . . . . . 329--339
            Philippe Durand and   
         Ivana Paidarová   Convergence studies in the theory of
                                  effective Hamiltonians . . . . . . . . . 341--350
          Carsten P. Byrman and   
             Joop H. van Lenthe   A Valence Bond Study of the Oxygen
                                  Molecule . . . . . . . . . . . . . . . . 351--360
              Miquel Sol\`a and   
              Jordi Mestres and   
             Josep M. Oliva and   
               Miquel Duran and   
             Ramon Carbó   The Use of Ab Initio Quantum Molecular
                                  Self-Similarity Measures to Analyze
                                  Electronic Charge Density Distributions  361--372
           Kleber C. Mundim and   
            Constantino Tsallis   Geometry Optimization and Conformational
                                  Analysis Through Generalized Simulated
                                  Annealing  . . . . . . . . . . . . . . . 373--381
             M. Thiagarajan and   
                K. Iyakutti and   
             E. Palaniyandi and   
                   M. Mahendran   Electronic Structure of Al, P, S, and Cl
                                  Impurities in Silicon  . . . . . . . . . 383--388
                Rita Kakkar and   
               Bhabani S. Padhi   C$_3$H$_4$: Theoretical study of
                                  structures and stabilities of isomers    389--398
                   M. L. Senent   Symmetry Properties of Inversion-Bending
                                  Hamiltonian of Dimethyl-Amine  . . . . . 399--406
                  Yoshito Shuto   Quadratic Hyperpolarizabilities of
                                  Nitro-Substituted Pseudo-Linear Dye
                                  Molecules with Ethylenic and Azo Bridges 407--418
            Patrick Azavant and   
            Albert Lichanot and   
               Michel Rerat and   
                  Cesare Pisani   A Quantum-Mechanical Calculation of the
                                  Dynamic Structure Factors of Magnesium
                                  Difluoride . . . . . . . . . . . . . . . 419--429
                      Anonymous   Diskette Submission Instructions . . . . i
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International Journal of Quantum Chemistry
Volume 58, Number 5, 1996

             Gardo Garnet Blado   Supersymmetric Treatment of a Particle
                                  Subjected to a Ring-Shaped Potential . . 431--439
                G. E. Rudin and   
                     M. Gadella   Resonant Branch Cuts in a Generalized
                                  Friedrichs Model . . . . . . . . . . . . 441--451
        D. \vSatkovskien\.e and   
                 V. Gineityt\.e   The application of the density matrix
                                  method for the investigation of the
                                  trans-effect of heteroatom in
                                  $\sigma$-electron systems  . . . . . . . 453--459
               Yu. G. Khait and   
                A. S. Averyanov   Theoretical study of the external
                                  electric field effect on the HeH$_2$
                                  (2\,$^1A\prime$) metastable state  . . . 461--469
              K. Ro\'sciszewski   Simple Empirical Formulas and Good
                                  Quality Estimations for Electron
                                  Correlation Energies of Molecules and
                                  Molecular Clusters: First-Row Atom
                                  Molecules  . . . . . . . . . . . . . . . 471--485
     Pavol Ba\vnacký and   
            Michal Svr\vcek and   
             Vojtech Szöcs   Effect of Nonadiabaticity on the
                                  Fermi-Edge Photoemission and Tunneling
                                  Spectra of Superconductors . . . . . . . 487--496
                 E. B. Starikov   Three-dimensional crystal orbital
                                  calculations on mononucleotide
                                  crystallohydrates. I. Sodium
                                  mononucleotide crystallohydrates . . . . 497--515
               Sven Larsson and   
          Lucia Rodriguez-Monge   Conductivity in Polyacetylene. II. Ab
                                  Initio and Tight-Binding Calculations of
                                  Soliton Structure and Reorganization
                                  Energy in Ordered and Disordered
                                  Structures . . . . . . . . . . . . . . . 517--532
                 Henrik Carlsen   Book Review: \booktitleThe picture book
                                  of quantum mechanics, 2nd ed. Siegmund
                                  Brandt and Hans Dieter Dahmen,
                                  Springer-Verlag, New York, 1995, 423
                                  pages. Hardcover, DM 78. ISBN
                                  0-387-94380-3  . . . . . . . . . . . . . 533--533
             Erik Sjöqvist   Book Review: \booktitleMore than one
                                  mystery: Explorations in quantum
                                  interface, M. P. Silverman,
                                  Springer-Verlag, New York, 1995. 212
                                  pages. ISBN 0-387-94376-5  . . . . . . . 535--535
                      Anonymous   Diskette Submission Instructions . . . . i
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International Journal of Quantum Chemistry
Volume 58, Number 6, 1996

                     John Avery   Foreword . . . . . . . . . . . . . . . . 537--537
               C. J. Ballhausen   Overture . . . . . . . . . . . . . . . . 539--540
              Jean-Louis Calais   Wavelets --- Something for Quantum
                                  Chemistry? . . . . . . . . . . . . . . . 541--548
           Per-Olov Löwdin   Some Comments on the Properties of
                                  Unitary Transformations on Linear Spaces
                                  Having an Indefinite Metric and the
                                  Connection with the Theory of Spin . . . 549--568
                R. F. O'Connell   Dissipative and Fluctuation Phenomena in
                                  Quantum Mechanics with Applications  . . 569--581
            Yngve Öhrn and   
                Juan Oreiro and   
                   Erik Deumens   Bond Making and Bond Breaking in
                                  Molecular Dynamics . . . . . . . . . . . 583--591
             Stuart A. Rice and   
                   Meishan Zhao   New Approaches to a Classical Theory of
                                  Unimolecular Reaction Rate . . . . . . . 593--635
                C. R. Sarma and   
             M. A. H. Ahsan and   
                   Sten Rettrup   A Graphical Approach to Permutation
                                  Group Representations for Many-Electron
                                  Systems  . . . . . . . . . . . . . . . . 637--643
             Brian T. Sutcliffe   The Development of the Idea of a
                                  Chemical Bond  . . . . . . . . . . . . . 645--655
               R. Stephen Berry   Many-dimensional potential surfaces:
                                  What they imply and how to think about
                                  them . . . . . . . . . . . . . . . . . . 657--670
           F. Albert Cotton and   
                    Xuejun Feng   Electronic Structure and Metal-Metal
                                  Interaction in Edge- and Face-Sharing
                                  Bioctahedral Compounds of Molybdenum . . 671--680
            Ross M. Dickson and   
                    Tom Ziegler   A Density Functional Study of the
                                  Electronic Spectrum of Permanganate  . . 681--687
          Osvaldo Goscinski and   
               Lotten Hägg   The Maximum Entropy Method and
                                  Relaxation for Multiple Collisions
                                  Involving Highly Charged Ions  . . . . . 689--698
            Elliott H. Lieb and   
             Bruno Nachtergaele   Bond Alternation in Ring-Shaped
                                  Molecules: The Stability of the Peierls
                                  Instability  . . . . . . . . . . . . . . 699--706
            Joel F. Liebman and   
                 Per N. Skancke   Evaluation of Strain in Heterosiliranes:
                                  Systematics, Surprises, and Problems . . 707--715
             Michael Springborg   Transfer Matrices, Band Structures, and
                                  Localized Orbitals in
                                  Quasi-One-Dimensional Systems  . . . . . 717--731
                      Anonymous   Diskette Submission Instructions . . . . ix
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International Journal of Quantum Chemistry
Volume 59, Number 1, 1996

           Per-Olov Löwdin   International Journal of Quantum
                                  Chemistry --- a journal devoted to
                                  quantum theory and computations in
                                  chemistry, condensed matter physics, and
                                  biology. Editorial --- program and
                                  policies . . . . . . . . . . . . . . . . 1--2
         Antonios G. Koures and   
                Frank E. Harris   Improved Correlation Energy Functional   3--6
             A. V. Stepanov and   
                   V. L. Tavgin   Development of the Activation Process
                                  Model: Compensation Effect . . . . . . . 7--14
                     Zhi He and   
                  Dieter Cremer   Sixth-order many-body perturbation
                                  theory. I. Basic theory and derivation
                                  of the energy formula  . . . . . . . . . 15--29
                     Zhi He and   
                  Dieter Cremer   Sixth-order many-body perturbation
                                  theory. II. Implementation and
                                  application  . . . . . . . . . . . . . . 31--55
                     Zhi He and   
                  Dieter Cremer   Sixth-order many-body perturbation
                                  theory. III. Correlation energies of
                                  size-extensive MP6 methods . . . . . . . 57--69
                     Zhi He and   
                  Dieter Cremer   Sixth-order many-body perturbation
                                  theory. IV. Improvement of the
                                  Mòller--Plesset correlation energy series
                                  by using Padé, Feenberg, and other
                                  approximations up to sixth order . . . . 71--95
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International Journal of Quantum Chemistry
Volume 59, Number 2, 1996

              Honggang Zhao and   
                       Yin Wang   Calculation of the Coefficients of the
                                  Characteristic Polynomial from Its
                                  Subgraphs  . . . . . . . . . . . . . . . 97--102
            David M. Bishop and   
                   Janusz Pipin   High-Order Multipolar
                                  Hyperpolarizabilities with Imaginary
                                  Frequency for H and He . . . . . . . . . 103--108
                S. Adhikari and   
                   P. Dutta and   
            S. P. Bhattacharyya   Applications of a Local Grid Method for
                                  Modeling Chemical Dynamics at a
                                  Mean-Field Level . . . . . . . . . . . . 109--117
                G. Corongiu and   
                  D. Estrin and   
                  G. Murgia and   
                L. Paglieri and   
                  L. Pisani and   
             G. Suzzi Valli and   
                J. D. Watts and   
                    E. Clementi   Revisiting the potential energy surface
                                  for [H$_3$N \dottedbond HCl]: An ab
                                  initio and density functional theory
                                  investigation  . . . . . . . . . . . . . 119--134
         Jonathan D. Wright and   
        Christopher A. Reynolds   Energetics of Reactions Involving
                                  Radical Species in Solution: Calculation
                                  of Relative Electrode Potentials for
                                  Nitroimidazoles Using Density Functional
                                  and Continuum Methods  . . . . . . . . . 135--145
            Sambhu N. Datta and   
               Buddhadeb Mallik   Transport of Excitation Energy in a
                                  Three-Dimensional Doped Molecular
                                  Crystal. IV. Fourth-Order Propagation,
                                  Exciton Clothing, and Exciton Diffusion  147--165
                 John O. Morley   A Theoretical Analysis of the Structure
                                  and Electronic Properties of
                                  2-Nitrophenylcyanate and
                                  2-Nitrophenylthiocyanate . . . . . . . . 167--172
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International Journal of Quantum Chemistry
Volume 59, Number 3, 1996

              Shi-Jun Zhong and   
               Yin-Gui Wang and   
                  Qian-Er Zhang   Real Irreducible Tensorial Sets  . . . . 173--182
                H. Ta\cseli and   
                         R. Eid   Eigenvalues of the Two-Dimensional
                                  Schrödinger Equation with Nonseparable
                                  Potentials . . . . . . . . . . . . . . . 183--201
                   Ruiqin Zhang   Improved Scheme to Solve the Atomic
                                  Schrödinger Equation in Hyperspherical
                                  Coordinates  . . . . . . . . . . . . . . 203--207
                Kazuhiro Ishida   ACE Algorithm for the Rapid Evaluation
                                  of the Electron-Repulsion Integral over
                                  Gaussian-Type Orbitals . . . . . . . . . 209--218
           K. Bhattacharyya and   
                   R. K. Pathak   Degeneracy in One Dimension: Role of
                                  Singular Potentials  . . . . . . . . . . 219--226
                 Giuseppe Buemi   Conformational Analysis and Rotation
                                  Barriers of 2-Aminoethanethiol and
                                  2-Aminoethanol: An Ab Initio Study . . . 227--237
               K. Jankowski and   
                  P. Malinowski   Application of the valence-universal
                                  coupled-cluster method based on various
                                  model spaces. II. Nonstandard solutions
                                  for Be . . . . . . . . . . . . . . . . . 239--249
                  G. P. Das and   
                   A. T. Yeates   Transport of solitons in
                                  trans-polyacetylene  . . . . . . . . . . 251--257
                  S. B. Trickey   Book Review: \booktitleModern density
                                  functional theory --- a tool for
                                  Chemistry, vol. 2 in the series
                                  Theoretical and computational chemistry,
                                  edited by J. M. Seminario and P.
                                  Politzer, Elsevier, Amsterdam, 1995,
                                  ISBN 0-444-82171-6 . . . . . . . . . . . 259--260
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International Journal of Quantum Chemistry
Volume 59, Number 4, 1996

            Enrico Clementi and   
                    Fritz Parak   Foreword . . . . . . . . . . . . . . . . 261--262
             Marius Schmidt and   
                Fritz Parak and   
              Giorgina Corongiu   Density Distributions in the Water Shell
                                  of Myoglobin . . . . . . . . . . . . . . 263--269
               K. Blumhagen and   
                  I. Muegge and   
                    E. W. Knapp   Diffusion of Two Different Water Models
                                  and Thermal Conductivity in a
                                  Protein-Water System . . . . . . . . . . 271--279
             Bernard Alpert and   
  Véronique Le Tilly and   
                  Serge Pin and   
               Olivier Sire and   
                Christian Zentz   Do the Hemeproteins Behave as a
                                  Dissipative Structure? . . . . . . . . . 281--289
              David Fushman and   
     Rüdiger Weisemann and   
        Harald Thüring and   
  Oliver Ohlenschläger and   
           Heinz Rüterjans   Backbone Dynamics of Proteins Studied by
                                  Two-Dimensional Heteronuclear NMR
                                  Spectroscopy and Molecular Dynamics
                                  Simulations  . . . . . . . . . . . . . . 291--300
                   H. Gilch and   
      R. Schweitzer-Stenner and   
               W. Dreybrodt and   
                   M. Leone and   
                  A. Cupane and   
                     L. Cordone   Conformational Substates of the
                                  Fe$_2^+$-His F$_8$ Linkage in
                                  Deoxymyoglobin and Hemoglobin Probed in
                                  Parallel by the Raman Band of the Fe-His
                                  Stretching Vibration and the
                                  Near-Infrared Absorption Band III  . . . 301--313
             Lorna J. Smith and   
          Christopher M. Dobson   NMR and Protein Dynamics . . . . . . . . 315--332
             Nad\`ege Jamin and   
  Véronique Le Tilly and   
        Loussinee Zargarian and   
                Anne Bostad and   
Iris Besançon-Yoshpe and   
    Pierre-Noël Lirsac and   
          Odd S. Gabrielsen and   
                    Flavio Toma   Preliminary Investigation of the
                                  Interaction Between the R2R3 DNA Binding
                                  Domain of the Oncoprotein c-Myb and DNA
                                  Fragments  . . . . . . . . . . . . . . . 333--341
              Giuseppe Saba and   
               Mariano Casu and   
                     Adolfo Lai   Application of quadrupolar
                                  $^{131}$Xe-NMR relaxation to the study
                                  of macromolecular systems  . . . . . . . 343--348
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International Journal of Quantum Chemistry
Volume 59, Number 5, 1996

               Fabio E. Penotti   Generalization of the
                                  Optimized-Basis-Set Multi-Configuration
                                  Spin-Coupled Method for the Ab Initio
                                  Calculation of Atomic and Molecular
                                  Electronic Wave Functions  . . . . . . . 349--378
            Zbigniew Zimpel and   
                  Paul G. Mezey   A Topological Analysis of Molecular
                                  Shape and Structure  . . . . . . . . . . 379--390
            Loudon Campbell and   
                   F. A. Matsen   The Ising Free-Energy Functional . . . . 391--400
                 John O. Morley   Calculation of the Frequency-Dependent
                                  Hyperpolarizability of Donor-Acceptor
                                  Azabutadienes  . . . . . . . . . . . . . 401--407
   Jean-François Gal and   
               Ilmar Koppel and   
                  Riho Kurg and   
           Pierre-Charles Maria   PM3 Semiempirical Calculations of
                                  Lithium-Cation and Proton Affinities for
                                  XYZPO and XYSO$_2$ Compounds . . . . . . 409--420
                    Song Ye and   
                    Shushan Dai   Ab initio study on the reaction of Y$^+$
                                  + NH$_3\rightarrow$Y$^+$ NH + H$_2$  . . 421--426
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International Journal of Quantum Chemistry
Volume 59, Number 6, 1996

      Robert Bergström and   
                Sten Lunell and   
               Leif A. Eriksson   Comparative Study of DFT Methods Applied
                                  to Small Titanium/Oxygen Compounds . . . 427--443
              Joel M. Cohen and   
               David Z. Goodson   Unified Approach to Molecular Structure
                                  and Molecular Vibrations . . . . . . . . 445--456
                  H. Kawabe and   
                   H. Nagao and   
                   K. Nishikawa   Path Integral Formulation for
                                  Many-Electron System . . . . . . . . . . 457--469
                A. I. Panin and   
                    K. V. Simon   Configuration Interaction Spaces with
                                  Arbitrary Restrictions on Orbital
                                  Occupancies  . . . . . . . . . . . . . . 471--475
                T. E. Simos and   
                  G. Tougelidis   A Variable-Step Algorithm for Computing
                                  Eigenvalues of the Radial Schrödinger
                                  Equation . . . . . . . . . . . . . . . . 477--485
                 Yu-Nung Su and   
             Ming-Sung Tsai and   
                    San-Yan Chu   H$^+$, Li$^+$, and Na$^+$ Affinity Study
                                  of N$_2$, P$_2$, and Their Isoelectronic
                                  Species  . . . . . . . . . . . . . . . . 487--493
           Branko S. Jursic and   
                Robin M. Martin   Calculation of Bond Dissociation
                                  Energies for Oxygen Containing Molecules
                                  by Ab Initio and Density Functional
                                  Theory Methods . . . . . . . . . . . . . 495--501
                 Jan Linderberg   Book Review: \booktitleAlgebraic theory
                                  of molecules. By F. Iachello and R. D.
                                  Levine, Oxford University Press, New
                                  York 1995, 243 pages. ISBN 0-19-508091-2 503--503
          Robert J. Gdanitz and   
              Robert Röhse   A Formulation of Multiple-Reference CI
                                  with Terms Liner in the Interelectronic
                                  Distances. II. An Alternative Ansatz . . 505--505
                      Anonymous   Diskette Submission Instructions . . . . vii
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International Journal of Quantum Chemistry
Volume 60, Number 1, October 5, 1996

                 David Cook and   
             Brian T. Sutcliffe   Roy McWeeny  . . . . . . . . . . . . . . 1--2
                    Roy McWeeny   Inside Story --- Some Scientific
                                  Reminiscences  . . . . . . . . . . . . . 3--19
            Harjinder Singh and   
                 N. Sukumar and   
                      B. M. Deb   ``Atom'' as a Complex System: One- and
                                  Two-Dimensional Cellular Automata
                                  Simulations  . . . . . . . . . . . . . . 21--28
           V. G. Zakrzewski and   
                J. V. Ortiz and   
         Jeffrey A. Nichols and   
               Dodi Heryadi and   
            Danny L. Yeager and   
                Joseph T. Golab   Comparison of Perturbative and
                                  Multiconfigurational Electron Propagator
                                  Methods  . . . . . . . . . . . . . . . . 29--36
            Norman Anderson and   
             Brian T. Sutcliffe   The Nuclear Motion Hamiltonian for a
                                  Tetratomic Molecule Considered as a
                                  Combination of an Atom and a Triatom . . 37--46
                      S. Wilson   Distributed Basis Sets of $s$-Type
                                  Gaussian Functions for Molecular
                                  Electronic Structure Calculations:
                                  Applications of the Gaussian Cell Model
                                  to One-Electron Polycentric Linear
                                  Molecular Systems  . . . . . . . . . . . 47--57
                 P. E. John and   
                  R. B. Mallion   Calculating the Number of Spanning Trees
                                  in a Labeled Planar Molecular Graph
                                  Whose Inner Dual is a Tree . . . . . . . 59--66
                     A. T. Amos   Bond Properties Using a Modern Version
                                  of the Drude Model . . . . . . . . . . . 67--74
               Robert Ponec and   
                       Karl Jug   Population Analysis of Pair Densities: a
                                  New Way of Visualization of Molecular
                                  Structure  . . . . . . . . . . . . . . . 75--82
                    S. Huzinaga   The Ab Initio Model Potential Method and
                                  the Optimized Orbitals for the
                                  Multiconfiguration Self-Consistent-Field
                                  --- Configuration Interaction Approach   83--90
               Sten Rettrup and   
                   Ruben Pauncz   Representations of the Symmetric Group
                                  Generated by Projected Spin Functions: a
                                  Graphical Approach . . . . . . . . . . . 91--98
                    D. Rees and   
                     G. G. Hall   Localized Functions on a Sphere  . . . . 99--108
                 David A. Micha   Time-Evolution of Multiconfiguration
                                  Density Functions Driven by Nuclear
                                  Motions  . . . . . . . . . . . . . . . . 109--118
        Cleanthes A. Nicolaides   The State-Specific Approach to the
                                  Solution of Problems of Electronic
                                  Structure and Dynamics Involving Excited
                                  States . . . . . . . . . . . . . . . . . 119--129
                   C. Valdemoro   Contracting and Calculating Traces Over
                                  the $N$-Electron Space: Two Powerful
                                  Tools for Obtaining Averages . . . . . . 131--139
                Giuseppe Del Re   Charge Transfer Between a Molecule and
                                  an Infinite Electron Reservoir in the MO
                                  Scheme . . . . . . . . . . . . . . . . . 141--146
                C. R. Sarma and   
                 M. A. H. Ahsan   Electron Correlation Studies: Rumer
                                  Basis Approach . . . . . . . . . . . . . 147--156
              E. Gianinetti and   
                M. Raimondi and   
                    E. Tornaghi   Modification of the Roothaan Equations
                                  to Exclude BSSE from Molecular
                                  Interaction Calculations . . . . . . . . 157--166
               Renzo Cimiraglia   Many-body multireference Mòller--Plesset
                                  and Epstein--Nesbet perturbation theory:
                                  Fast evaluation of second-order energy
                                  contributions  . . . . . . . . . . . . . 167--171
            Carol A. Baxter and   
                  David B. Cook   Molecular Fragments and the Hybrid Basis 173--183
            Jacek Karwowski and   
Dorota Bielínska-Wa\.z and   
                Jacek Jurkowski   Eigenvalues of Model Hamiltonian
                                  Matrices from Spectral Density
                                  Distribution Moments: The Heisenberg
                                  Spin Hamiltonian . . . . . . . . . . . . 185--193
                G. Berthier and   
            M. Defranceschi and   
                   G. Tsoucaris   Note on Origin-Shift Invariants and
                                  Phase Constraints for Momentum Space
                                  Wave Functions . . . . . . . . . . . . . 195--199
                 John Avery and   
       Tom Bòrsen Hansen   A Momentum-Space Picture of the Chemical
                                  Bond . . . . . . . . . . . . . . . . . . 201--211
             R. D. Poshusta and   
                 D. B. Kinghorn   Density Matrices for Correlated
                                  Gaussians: Helium and Dipositronium  . . 213--224
                M. Raimondi and   
                  M. Sironi and   
                 J. Gerratt and   
                   D. L. Cooper   Optimized Spin-Coupled Virtual Orbitals  225--233
          Werner Kutzelnigg and   
                 Stefan Vogtner   Extremal Electron Pairs  . . . . . . . . 235--248
           Paolo Lazzeretti and   
                Riccardo Zanasi   Molecular Magnetic Properties via Formal
                                  Annihilation of Paramagnetic
                                  Contribution to Electronic Current
                                  Density  . . . . . . . . . . . . . . . . 249--259
              Atri Mukhopadhyay   On a General System-Partitioning in the
                                  Many-Electron Correlation Problem  . . . 261--271
               William H. Adams   On the Limits of Validity of the
                                  Symmetrized Rayleigh--Schrödinger
                                  Perturbation Theory  . . . . . . . . . . 273--285
           Masataka Nagaoka and   
              Naoto Yoshida and   
                   Tokio Yamabe   On the Equivalence Between the
                                  Microscopic Frictional Theory and
                                  Transition-State Theory  . . . . . . . . 287--295
                   R. Cammi and   
                      J. Tomasi   Time-Dependent Variational Principle for
                                  Nonlinear Hamiltonians and Its
                                  Application to Molecules in the Liquid
                                  Phase  . . . . . . . . . . . . . . . . . 297--306
                    N. H. March   Momentum and Position Space Densities in
                                  Many-Electron Systems  . . . . . . . . . 307--320
               P. L. Nordio and   
                    A. Polimeno   Classical Description of Activated
                                  Conformational Processes in Molecular
                                  Systems Coupled to Solvent Degrees of
                                  Freedom  . . . . . . . . . . . . . . . . 321--329
             Eugene S. Kryachko   Lagrangian many-electron molecular
                                  dynamics --- a modern tool for attacking
                                  the chemical bond: The physics behind
                                  the equations  . . . . . . . . . . . . . 331--346
               R. Chaudhuri and   
                   B. Datta and   
                     K. Das and   
                   D. Mukherjee   A Spin-Adapted Coupled-Cluster Based
                                  Linear Response Theory for Double
                                  Ionization Potentials  . . . . . . . . . 347--358
                  S. L. Altmann   Clifford Algebra, Symmetries, and
                                  Vectors  . . . . . . . . . . . . . . . . 359--372
             R. F. W. Bader and   
                    T. A. Keith   Use of Electron Charge and Current
                                  Distributions in the Determination of
                                  Atomic Contributions to Magnetic
                                  Properties . . . . . . . . . . . . . . . 373--379
         Aparna Chakrabarti and   
                   S. Ramasesha   Properties of the Low-Lying Electronic
                                  States of Phenanthrene: Exact PPP
                                  Results  . . . . . . . . . . . . . . . . 381--391
      Terence P. Cunningham and   
            David L. Cooper and   
             Joseph Gerratt and   
         Peter B. Karadakov and   
                 Mario Raimondi   Chemical Bonding in Oxohalides of
                                  Hypercoordinate Nitrogen and Phosphorus  393--400
           Hiroshi Fujimoto and   
                 Ken Sakata and   
                  Kenichi Fukui   Transient Bonds and Chemical Reactivity
                                  of Molecules . . . . . . . . . . . . . . 401--408
                 I. Cacelli and   
                      R. Moccia   Differential Photoionization Cross
                                  Section Calculations for HI Using the
                                  Random-Phase Approximation with $L^2$
                                  Basis Functions  . . . . . . . . . . . . 409--419
         Robert C. Morrison and   
                   Wei Tong and   
             Orville W. Day Jr.   Chemical Bonding in the Hydrogen
                                  Molecule . . . . . . . . . . . . . . . . 421--431
       Clarissa O. Da Silva and   
Fábio Eduardo C. Teixeira and   
José André T. Azevedo and   
        Edilson C. Da Silva and   
 Marco Antonio Chaer Nascimento   Theoretical Characterization of the
                                  Ground State of the Alkaline-Earth
                                  Monocarbides: Ordering of the Two
                                  Lower-Lying States of the BeC, MgC, and
                                  CaC Molecules  . . . . . . . . . . . . . 433--438
           Hartmut Schmider and   
                Jens Peder Dahl   Nodal Structure of the Electronic Wigner
                                  Function of Many-Electron Atoms and
                                  Molecules  . . . . . . . . . . . . . . . 439--452
          I. Ròeggen and   
                 J. Almlöf   Interatomic potential for the
                                  X\,$^1\Sigma^+_g$ state of Be$_2$  . . . 453--466
           Riccardo Tarroni and   
             Paolo Palmieri and   
                   Pavel Rosmus   On the Lowest Electronic States of the
                                  C$_2$F Radical . . . . . . . . . . . . . 467--473
             Ugo T. Lamanna and   
             Nicola Durante and   
             Carla Guidotti and   
          Giovanni P. Arrighini   Generalized Oscillator Strengths of
                                  Polyatomic Molecules. II. NH$_3$ . . . . 475--486
        Micha\l Jaszu\'nski and   
                  Antonio Rizzo   MCSCF Calculation of the
                                  Frequency-Dependent Hyperpolarizability
                                  of the Lithium Atom  . . . . . . . . . . 487--492
            Yves G. Smeyers and   
  A. González-Guerra and   
J. Martín-González and   
      P. Fernández-Serra   A Study of the Molecular Orbital
                                  Localization into an Extended
                                  Hartree--Fock Approach: Application to
                                  the BeH$_2$ Ground State . . . . . . . . 493--504
        Michael J. Bearpark and   
          Fernando Bernardi and   
           Massimo Olivucci and   
                Michael A. Robb   Potential Energy Surfaces of
                                  Pseudoaromatic Molecules: An MMVB and
                                  CASSCF Study of Pentalene  . . . . . . . 505--512
                Xiangzhu Li and   
                   Josef Paldus   Bond Length Alternation in Cyclic
                                  Polyenes. VII. Valence Bond Theory
                                  Approach . . . . . . . . . . . . . . . . 513--527
               W. T. Raynes and   
                 M. Nightingale   Calculation of $^{13}$C shielding of the
                                  isotopomers CH$_3$Cl, CH$_2$DCl,
                                  CHD$_2$Cl, and CD$_3$Cl  . . . . . . . . 529--534
        Pratim K. Chattaraj and   
            Swapan K. Ghosh and   
                 Shubin Liu and   
                 Robert G. Parr   Exchange-Correlation Potential and
                                  Excited-State Density Functional Theory  535--543
         Peter B. Karadakov and   
             Joseph Gerratt and   
            David L. Cooper and   
             Mario Raimondi and   
                Maurizio Sironi   Modern Valence-Bond Description of the
                                  Electronic Structure of
                                  Benzocyclobutadiene  . . . . . . . . . . 545--552
            Richard D. Harcourt   Increased-Valence Structures and
                                  Hypervalent Molecules  . . . . . . . . . 553--566
                   Tor Dahl and   
                 Per N. Skancke   Structural Aspects of a Possible
                                  Transannular Interaction in Silatranes
                                  and Azasilatranes: An Ab Initio Study    567--578
          Peter T. Measures and   
              Neil L. Allan and   
                David L. Cooper   Momentum-space electron densities ---
                                  localized orbitals in hydrocarbons,
                                  boranes, and transition metal complexes  579--592
            F. A. Gianturco and   
         M. P. De Lara-Castells   Stability and Structure of Rare-Gas
                                  Ionic Clusters Using Density Functional
                                  Methods: a Study of Helium Clusters  . . 593--608
              Erich Steiner and   
              Patrick W. Fowler   Ring Currents in Aromatic Hydrocarbons   609--617
                 Luis Seijo and   
       Zoila Barandiarán   Applications of the Group-Function
                                  Theory to the Field of Materials Science 617--636
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International Journal of Quantum Chemistry
Volume 60, Number 2, October 15, 1996

             I. I. Guseinov and   
Aslan \.Ili\textperiodcenteredk and   
            S. I. Allahverdiyev   On the Evaluation of Overlap Integrals
                                  with the Same Screening Parameters of
                                  Slater-Type Orbitals Using Binomial
                                  Coefficients . . . . . . . . . . . . . . 637--640
                    H. Ta\cseli   Accurate Lower and Upper Bounds of the
                                  Energy Spectrum for the Asymmetrical
                                  Two-Well Potentials  . . . . . . . . . . 641--648
        Stanislav Böhm and   
             Diana Antipova and   
                   Josef Kuthan   A Study of Methanetriol Decomposition
                                  Mechanisms . . . . . . . . . . . . . . . 649--655
                  C. Tavard and   
                     B. Najjari   Importance of Angular and Radial
                                  Electron Correlations in First Born
                                  (e,2e) Spectroscopies of Heliumlike
                                  Targets  . . . . . . . . . . . . . . . . 657--665
        P. Cassam-Chena\"\i and   
                S. K. Wolff and   
             G. S. Chandler and   
                   B. N. Figgis   Ensemble-representable densities for
                                  atoms and molecules. II. Application to
                                  CoCl$_4^{2-}$  . . . . . . . . . . . . . 667--680
                     P. C. Chen   Absorption Maxima Study of Chromophores
                                  of Indigoid Dyes . . . . . . . . . . . . 681--687
         Marcus V. Mesquita and   
Áurea R. Vasconcellos and   
                  Roberto Luzzi   Near Dissipationless Coherent
                                  Excitations in Biosystems  . . . . . . . 689--697
              C. Gopi Mohan and   
                 Anil Kumar and   
                   P. C. Mishra   An Optimized Approach to Compute
                                  Hybridization Displacement Charge and a
                                  Study of Its Effects on Electrostatic
                                  Potentials of Some Biologically
                                  Important Molecules  . . . . . . . . . . 699--708
              Lawrence J. Dunne   Book Review: \booktitleDynamics during
                                  spectroscopic transitions --- basic
                                  concepts, E. Lippert and J. D. Macomber,
                                  Editors, Springer-Verlag, Berlin,
                                  Heidelberg, 1995, 580 pp., 214 figures,
                                  7 tables. Hardcover ISBN 3-540-58703-9   709--709
                 David A. Micha   Book Review: \booktitleStatistical
                                  mechanics and thermodynamics, Claude
                                  Garrod, Oxford University Press, New
                                  York, 1995, 622 pp, one 3.25 in.
                                  diskette. Hardcover, ISBN 0-19-508523-X
                                  (IBM software), ISBN 0-19-509775-0
                                  (Macintosh software) . . . . . . . . . . 711--711
              Jeffrey L. Krause   Book Review: \booktitleUltrafast
                                  processes in chemistry and photobiology,
                                  M. A. El-Sayed, I. Tanaka, and Y. Molin,
                                  Eds., Chemistry for the 21st Century
                                  series, International Union of Pure and
                                  Applied Chemistry, published for IUPAC
                                  by Blackwell Science Ltd., Cambridge,
                                  Great Britain, 1995  . . . . . . . . . . 713--713
                      Anonymous   Structural and mechanistic organic
                                  chemistry: A tribute to Professor Norman
                                  L. Allinger  . . . . . . . . . . . . . . 715--715
                      Anonymous   Diskette Submission Instructions . . . . i
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmi

International Journal of Quantum Chemistry
Volume 60, Number 3, November 5, 1996

                   V. Gineityte   An Alternative Way of Solving Secular
                                  Equations for the Hamiltonian Matrices
                                  of Regular Quasi-One-Dimensional Systems 717--729
                   Jun Maki and   
           Hiroya Yamagishi and   
               Takeshi Noro and   
             Fukashi Sasaki and   
               Yuicihi Yamamoto   New ``Localized Orbitals'' Appropriate
                                  for Post-Hartree--Fock Calculations  . . 731--742
                   V. Gineityte   Secular Polynomials for Chemical Graphs
                                  of Alkanes in Terms of Atoms and Bonds
                                  and Their Spectral Properties  . . . . . 743--752
        Georg Schreckenbach and   
                    Tom Ziegler   The Calculation of NMR Shielding Tensors
                                  Based on Density Functional Theory and
                                  the Frozen-Core Approximation  . . . . . 753--766
           Maria Alfredsson and   
           Lars Ojamäe and   
               K. G. Hermansson   A Comparison of Hartree--Fock, MP2, and
                                  DFT Results for the HCN Dimer and
                                  Crystal  . . . . . . . . . . . . . . . . 767--778
          Thomas R. Cundari and   
                   Scot Curtiss   Substituent Effects on Methane
                                  Activation and Elimination by
                                  High-Valent Zr Complexes . . . . . . . . 779--788
               Hans O. Karlsson   Book Review: \booktitleFrontiers of
                                  chemical dynamics, edited by E.
                                  Yurtsever, Kluwer Academic Publishers,
                                  1995, 406 pp. Hardcover, \$187.00, ISBN
                                  0-7923-3664-X} . . . . . . . . . . . . . 789--789
          Robert Bergström   Book Review: \booktitleQuantum
                                  mechanical electronic structure
                                  calculations with chemical accuracy,
                                  edited by S. R. Langhoff, Kluwer
                                  Academic Publishers, Dordrecht, 1995,
                                  447 pp., \$208, ISBN 0-7923-3264-4}  . . 791--791
                      Anonymous   Diskette Submission Instructions . . . . i--i
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmi

International Journal of Quantum Chemistry
Volume 60, Number 4, November 15, 1996

                  David B. Cook   Virtual Orbitals . . . . . . . . . . . . 793--801
            Stuart M. Rothstein   Valence Energy in Variational Monte
                                  Carlo: CuH Dissociation Energy . . . . . 803--808
               Roberto Nada and   
           John B. Nicholas and   
        Maureen I. McCarthy and   
                Anthony C. Hess   Basis Sets for Ab Initio Periodic
                                  Hartree--Fock Studies of
                                  Zeolite/Adsorbate Interactions: He, Ne,
                                  and Ar in Silica Sodalite  . . . . . . . 809--820
Márcio H. F. Bettega and   
  Alexandra P. P. Natalense and   
           Marco A. P. Lima and   
               Luiz G. Ferreira   Note on the Generation of Gaussian Bases
                                  for Pseudopotential Calculations . . . . 821--824
             Jayanta Sarkar and   
              Asok K. Mukherjee   Factorization of Interaction Graphs with
                                  $n$-fold Symmetry: Some Applications in
                                  PPP Calculation and Molecular
                                  Vibrational Analysis . . . . . . . . . . 825--832
              Shi-Jun Zhong and   
               Yin-Gui Wang and   
                  Qian-Er Zhang   Symmetry Reduction of the Matrix
                                  Elements of a Two-Particle Operator  . . 833--841
       Andrei V. Scherbinin and   
       Vladimir I. Pupyshev and   
            Nikolai F. Stepanov   On the use of multipole expansion of the
                                  Coulomb potential in quantum chemistry   843--852
                    Wei-Xing Xu   Parallel Electron Correlation Effect and
                                  Fermi Hole Structure . . . . . . . . . . 853--857
              Matthias Mann and   
             Jürgen Fabian   Ab Initio MO Calculations on
                                  1,2-Dithietes and Valence Isomers  . . . 859--874
                  M. Kohout and   
                       A. Savin   Atomic Shell Structure and Electron
                                  Numbers  . . . . . . . . . . . . . . . . 875--882
              Alain Cartier and   
Marilia T. C. Martins-Costa and   
                 Daniel Rinaldi   Computation of Electronic Molecular
                                  Polarizabilities by a Variational Method
                                  at the CISD Level  . . . . . . . . . . . 883--895
              Jian-Yun Fang and   
                  Colin Thomson   Hydrogen-bonding effects, electrostatic
                                  potential, and the antitumor activity of
                                  flavone acetic acid and related
                                  compounds. II. Ab initio studies on the
                                  second stable conformations  . . . . . . 897--909
           N. Vancampenhout and   
                    G. Dive and   
                    D. Dehareng   Energetic and Conformational Study of
                                  Four Benzylimidazole Compounds with
                                  $\alpha 2$ Agonist Profile: The
                                  Mivazerol and Three Methylated
                                  Derivatives  . . . . . . . . . . . . . . 911--930
                  A. Baeten and   
                F. De Proft and   
                   P. Geerlings   Proton Affinity of Amino Acids: Their
                                  Interpretation with Density Functional
                                  Theory-Based Descriptors . . . . . . . . 931--939
                   Erik Deumens   Book Review: \booktitleQuaternionic
                                  quantum mechanics and quantum fields. By
                                  Stephen L. Adler, International Series
                                  of Monographs on Physics 88, Oxford
                                  University Press, 1995. ISBN
                                  0-19-506643-X  . . . . . . . . . . . . . 941--941
                      Anonymous   Diskette Submission Instructions . . . . i--i
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International Journal of Quantum Chemistry
Volume 60, Number 5, December 5, 1996

               Xiaofeng Guo and   
                M. Randi\'c and   
                    D. J. Klein   Analytical Expressions for the Count of
                                  LM-Conjugated Circuits of Benzenoid
                                  Hydrocarbons . . . . . . . . . . . . . . 943--958
             Bruce E. Sagan and   
              Yeong-Nan Yeh and   
                     Ping Zhang   The Wiener Polynomial of a Graph . . . . 959--969
               J. Planelles and   
         C. Zicovich-Wilson and   
        W. Jaskólski and   
                       A. Corma   Semiempirical Hamiltonians for Spatially
                                  Confined $\pi$-Electron Systems  . . . . 971--981
         Britt Friis-Jensen and   
                   Sten Rettrup   Spin-free approach for evaluation of
                                  electronic matrix elements using
                                  character operators of ${\cal L}_N$  . . 983--991
                F. Rajadell and   
               J. Planelles and   
        W. Jaskólski and   
             C. Zicovich-Wilson   Selection of Basis Sets for Atoms and
                                  Molecules in Cavities  . . . . . . . . . 993--999
                  W. Ungier and   
          M. Suffczýnski   A Simple Method of Treating Integrals
                                  Containing Hylleraas--Ore Molecular
                                  Functions  . . . . . . . . . . . . . . . 1001--1005
              Andrzej Nowek and   
       Jerzy Leszczýnski   Post-Hartree--Fock and DFT level studies
                                  on the Cl$_2$ CO \ldots Cl$_2$ complex:
                                  Accurate molecular parameters, harmonic
                                  vibrational frequencies, and interaction
                                  energies . . . . . . . . . . . . . . . . 1007--1013
          Anibal Sierraalta and   
                Fernando Ruette   The Laplacian of the Electronic Density
                                  at the Valence-Shell Charge
                                  Concentration (VSCC): a Comparative
                                  Study of Effective Core Potential and
                                  Full-Electron Calculations in Mo
                                  Compounds. II  . . . . . . . . . . . . . 1015--1026
              J. Wasilewski and   
                   S. Zelek and   
        Ma\lgorzata Wierzbowska   Modifications of Virtual Orbitals in the
                                  Limited CI Calculations for
                                  Electron-Rich Molecules  . . . . . . . . 1027--1036
              Fu-Jiang Ding and   
                 Liang-Fu Zhang   Gauche Effect and PM3 Calculation of
                                  Open-Chain Polyphosphorus Hydrides . . . 1037--1044
                S. N. Datta and   
                  D. Tandon and   
                      B. Mallik   Transfer of Excitation Energy in a
                                  Three-Dimensional-Doped Molecular
                                  Crystal. V. Self-Consistency of the
                                  Temporal Processes Involved in Energy
                                  Transfer in Photosynthetic Units . . . . 1045--1055
                        Li Ming   Role of the Oxygen Content in
                                  TlBa$_{1.2}$La$_{0.8}$CuO$_{5+\delta}$
                                  Superconductors  . . . . . . . . . . . . 1057--1064
       Alexandru T. Balaban and   
           Douglas J. Klein and   
               William A. Seitz   Holes in Diamond or Carbon Nitride
                                  Lattices . . . . . . . . . . . . . . . . 1065--1068
  Carlos M. R. De Sant'anna and   
Ricardo Bicca De Alencastro and   
         Carlos A. M. Fraga and   
        Eliezer J. Barreiro and   
 Joaquim Delphino Da Motta Neto   Molecular Modeling on
                                  Platelet-Activating Factor (PAF) and New
                                  Proposed PAF Antagonists . . . . . . . . 1069--1080
             Hideo Nakajima and   
                  Osamu Kikuchi   Analysis of Electrostatic and
                                  Hydrophobic Complementarities Between
                                  Chymotrypsin and Avian Ovomucoid Third
                                  Domains Using Molecular Electrostatic
                                  Potential: Effect of Residue
                                  Replacements . . . . . . . . . . . . . . 1081--1091
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmi

International Journal of Quantum Chemistry
Volume 60, Number 6, 1996

               Martin Field and   
                      Jiali Gao   Report for the joint CECAM-NSF planning
                                  meeting on hybrid quantum and classical
                                  mechanical methods for the simulation of
                                  biopolymers in solution (May 9--11,
                                  1995)  . . . . . . . . . . . . . . . . . 1093--1096
                      Anonymous   List of participants. 1995 Joint
                                  NSF--CECAM workshop on combined quantum
                                  mechanical and molecular mechanical
                                  potentials for simulation of
                                  biomolecules . . . . . . . . . . . . . . 1097--1100
         Toshiaki Matsubara and   
              Stefan Sieber and   
                 Keiji Morokuma   A Test of the New ``Integrated MO $+$
                                  MM'' (IMOMM) Method for the
                                  Conformational Energy of Ethane and
                                  $n$-Butane . . . . . . . . . . . . . . . 1101--1109
       Piet Th. Van Duijnen and   
               Alex H. de Vries   Direct Reaction Field Force Field: a
                                  Consistent Way to Connect and Combine
                                  Quantum-Chemical and Classical
                                  Descriptions of Molecules  . . . . . . . 1111--1132
               Mark A. Thompson   Molecular dynamics study of a new
                                  rigidified 18-crown-6 derivative using a
                                  QM/MM method . . . . . . . . . . . . . . 1133--1141
              P. Grochowski and   
                  B. Lesyng and   
                    P. Bala and   
                 J. A. McCammon   Density Functional Based Parametrization
                                  of a Valence Bond Method and Its
                                  Applications in Quantum-Classical
                                  Molecular Dynamics Simulations of
                                  Enzymatic Reactions  . . . . . . . . . . 1143--1164
              Roberto Cammi and   
             Maurizio Cossi and   
         Benedetta Mennucci and   
   Christian Silvio Pomelli and   
                  Jacopo Tomasi   Energy and Energy Derivatives for
                                  Molecular Solutes: Perspectives of
                                  Application to Hybrid Quantum and
                                  Molecular Methods  . . . . . . . . . . . 1165--1178
             Modesto Orozco and   
         J. M. López and   
               C. Colomines and   
                C. Alhambra and   
             M. A. Busquets and   
                    F. J. Luque   Theoretical Representation of Solvation
                                  in Biochemical Systems: From Discrete
                                  Solute-Solvent Interactions to Bulk
                                  Solvation  . . . . . . . . . . . . . . . 1179--1187
        Kirsten P. Eurenius and   
         David C. Chatfield and   
          Bernard R. Brooks and   
                 Milan Hodoscek   Enzyme Mechanisms with Hybrid Quantum
                                  and Molecular Mechanical Potentials. I.
                                  Theoretical Considerations . . . . . . . 1189--1200
                      Anonymous   Diskette Submission Instructions . . . . xiii--xiii
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmi
                      Anonymous   Volume Table of Contents . . . . . . . . i--i

International Journal of Quantum Chemistry
Volume 60, Number 7, 1996

            N. Y. Öhrn and   
                J. R. Sabin and   
                   M. C. Zerner   Introduction . . . . . . . . . . . . . . 1213--1213
             Göran Bergson   The Chairman's introductory remark . . . 1215--1215
                T. Levitina and   
             E. J. Brändas   Partial waves in the nonspherical case   1217--1221
                  H. Kawabe and   
                   H. Nagao and   
                   K. Nishikawa   Path integral Monte Carlo method for ab
                                  initio calculation . . . . . . . . . . . 1223--1230
                Mark J. Hagmann   Efficient numerical method for finding
                                  the initial response of quantum
                                  processes to changes in the potential    1231--1239
           V. G. Zakrzewski and   
          O. Dolgounitcheva and   
                    J. V. Ortiz   Direct algorithm for the random-phase
                                  approximation  . . . . . . . . . . . . . 1241--1247
             Luis Rincón   Computation of curve-crossing diagrams
                                  by approximate valence bond method . . . 1249--1256
                H. W. Jones and   
                     J. L. Jain   Evaluation of the alpha-function for
                                  large parameter values . . . . . . . . . 1257--1260
                   H. Nagao and   
                  K. Kodama and   
                 Y. Shigeta and   
               K. Nishikawa and   
                  H. Kawabe and   
                  M. Nakano and   
                   K. Yamaguchi   Nonadiabatic treatment of molecular
                                  systems by the wavepackets method  . . . 1261--1270
             Jorge M. Seminario   Calculation of intramolecular force
                                  fields from second-derivative tensors    1271--1277
               William H. Adams   Intermolecular perturbation theory:
                                  Renormalized interaction energies  . . . 1279--1289
                   H. Nagao and   
                  M. Nakano and   
                S. Yamanaka and   
                  S. Yamada and   
                  D. Yamaki and   
               I. Shigemoto and   
             S. Kiribayashi and   
               K. Yamaguchi and   
                     Y. Shigeta   Many-electron-wavepackets method . . . . 1291--1301
               Masataka Nagaoka   Stochastic path-integral method for
                                  chemical reaction dynamics: Application
                                  to the full 3D H$_3$ system  . . . . . . 1303--1310
         Vasilios G. Koures and   
                Frank E. Harris   Sinc collocation in quantum chemistry:
                                  Solving the planar Coulomb Schrödinger
                                  equation . . . . . . . . . . . . . . . . 1311--1318
           Seiichiro Ten-No and   
                  Suehiro Iwata   On approximating electron repulsion
                                  integrals with linear combination of
                                  atomic-electron distributions  . . . . . 1319--1324
            Wolfgang Wenzel and   
         Matthew M. Steiner and   
              Kenneth G. Wilson   Multireference basis-set reduction . . . 1325--1330
                    Anders Broo   Basis set and correlation effects on
                                  geometry of octahedral second-row
                                  transition-metal complexes . . . . . . . 1331--1343
           Jonathan C. Boettger   Gaussian fitting function basis sets for
                                  crystalline silicon: Bond-centered
                                  $s$-type vs. site-centered $f$-type  . . 1345--1349
         Jorge M. Seminario and   
             Peter Politzer and   
      Humberto J. Soscun M. and   
Angélica G. Zacarías and   
                  Miguel Castro   Reaction energetics of tetrahedrane and
                                  other hydrocarbons: Ab initio and
                                  density functional treatments  . . . . . 1351--1360
                   Paul Ziesche   Attempts toward a pair density
                                  functional theory  . . . . . . . . . . . 1361--1374
          Oleg V. Gritsenko and   
         Robert Van Leeuwen and   
             Evert Jan Baerends   On the optimal mixing of the exchange
                                  energy and the electron-electron
                                  interaction part of the
                                  exchange-correlation energy  . . . . . . 1375--1384
                  L. Schulz and   
                   H. Chojnacki   Resemblance analysis of molecular
                                  systems on the grounds of DFT-evaluated
                                  parameters. Platinum complexes and their
                                  anticancer activity  . . . . . . . . . . 1385--1391
              M. Petersilka and   
                 E. K. U. Gross   Spin-multiplet energies from
                                  time-dependent density functional theory 1393--1401
               Stanislav Ivanov   Simple modification of the
                                  Lee--Yang--Parr correlation functional
                                  to satisfy exact nonuniform scaling
                                  requirements . . . . . . . . . . . . . . 1403--1407
                  H. Boegel and   
                     S. Tobisch   DFT calculations of alternative
                                  structures in the allyl-nickel catalyzed
                                  polymerization of butadiene  . . . . . . 1409--1417
          Angelica Zacarias and   
                  Miguel Castro   Density functional study of Fe$_2$N$_2$  1419--1428
              Ramon M. Sosa and   
               Patricia Gardiol   Electronic structure and properties of
                                  MCO and M$_5$CO carbonyls (M $=$ Fe, Ni,
                                  Cu) by density functional methods  . . . 1429--1441
                O. Heinonen and   
                M. I. Lubin and   
                  M. D. Johnson   Ensemble density functional theory for
                                  inhomogeneous fractional quantum Hall
                                  systems  . . . . . . . . . . . . . . . . 1443--1455
              Adolfo G. Eguiluz   Linear response and quasiparticle
                                  calculations as probes of the Kohn--Sham
                                  eigenvalues in metals  . . . . . . . . . 1457--1468
      Herbert F. M. Dacosta and   
             David A. Micha and   
                    Keith Runge   Intensity and polarization of light
                                  emitted in slow ion-atom collisions  . . 1469--1477
                    Hua Guo and   
                         Li Liu   Hybrid quantum/classical studies of
                                  photodissociation and recombination of
                                  I$_2$ (A) in rare gas matrices: a linear
                                  chain model  . . . . . . . . . . . . . . 1479--1486
                 I. Flamant and   
              J. G. Fripiat and   
                    J. Delhalle   Fourier space for accurate ab initio RHF
                                  band structure calculations on chainlike
                                  systems  . . . . . . . . . . . . . . . . 1487--1497
                  G. P. Das and   
               A. T. Yeates and   
                    D. S. Dudis   Iodine-doped transpolyacetylene  . . . . 1499--1504
                 M. Deleuze and   
                    J. Delhalle   Theoretical study of the X-ray
                                  photoionization spectra of
                                  polycycloalkanes . . . . . . . . . . . . 1505--1514
              Gustavo A. Arteca   Molecular shape transitions in grafted
                                  polymers under geometrical confinement   1515--1523
                 L. G. Gorb and   
               J.-L. Rivail and   
                   V. Thery and   
                     D. Rinaldi   Modification of the local
                                  self-consistent field method for
                                  modeling surface reactivity of covalent
                                  solids . . . . . . . . . . . . . . . . . 1525--1536
             Armando Vieira and   
            Carlos Fiolhais and   
          Marta Brajczewska and   
                 John P. Perdew   Self-expansion and compression of
                                  charged clusters of stabilized jellium   1537--1548
                N. H. March and   
               A. M. L. Nip and   
              J. A. Tuszy\'nski   Free energy in relation to order
                                  parameter in magnets and pyroelectrics   1549--1558
                 A. T. Lino and   
            E. K. Takahashi and   
          L. M. R. Scolfaro and   
                    J. R. Leite   Behavior of carriers in $\delta$-doped
                                  quantum wells under in-plane magnetic
                                  fields . . . . . . . . . . . . . . . . . 1559--1566
              Shyi-Long Lee and   
               Mei-Ling Sun and   
               Zden\kek Slanina   Computational studies of less common
                                  fullerene-related species  . . . . . . . 1567--1576
                 Ji-Min Yan and   
              Chuan-Bao Zhu and   
                     Zhi-Jin Xu   Investigation on the interaction on and
                                  the rotation of C$_{60}$ in alkali-doped
                                  complexes A$_x$A$^\prime$$_{3 -
                                  x}$C$_{60}$ (X $=$ 1, 2, 3; A,
                                  A$^\prime$ $=$ alkali) . . . . . . . . . 1577--1583
       Krassimir K. Stavrev and   
                Toomas Tamm and   
              Michael C. Zerner   Comparison of theoretical models of
                                  solvation  . . . . . . . . . . . . . . . 1585--1594
           R. Andrew McGill and   
               Jane K. Rice and   
           A. P. Baronavski and   
             J. C. Owrutsky and   
           Alfred H. Lowrey and   
       Krassimir K. Stavrev and   
                Toomas Tamm and   
              Michael C. Zerner   Using theoretical descriptors to model
                                  solvent effects in the isomerization of
                                  cis-stilbene . . . . . . . . . . . . . . 1595--1606
          Hidekazu Watanabe and   
                  Suehiro Iwata   Does the proton-transfer reaction take
                                  place in the ground state of phenol
                                  (H$_2$O)$_4$ clusters? . . . . . . . . . 1607--1613
            Thanh N. Truong and   
             Uyen N. Nguyen and   
          Eugene V. Stefanovich   Generalized conductor-like screening
                                  model (GCOSMO) for solvation: An
                                  assessment of its accuracy and
                                  applicability  . . . . . . . . . . . . . 1615--1622
                   Wei Tong and   
         Robert C. Morrison and   
             Orville W. Day Jr.   Analysis of chemical bonding in C$_2$
                                  using Dyson orbitals . . . . . . . . . . 1623--1631
         Robert J. Doerksen and   
                Ajit J. Thakkar   Polarizabilities of heteroaromatic
                                  molecules: Azines revisited  . . . . . . 1633--1642
                   Li Zhang and   
                  Peter Winkler   Negative hydrogen and helium in a
                                  variety of Debye plasmas . . . . . . . . 1643--1650
             B. J. Costa Cabral   Condensed-phase effects on the
                                  conformational equilibrium of ethylene
                                  glycol . . . . . . . . . . . . . . . . . 1651--1660
                   F. Grein and   
                M. R. J. Hachey   The $\pi$, $\pi^*$ state in formaldehyde
                                  and thioformaldehyde . . . . . . . . . . 1661--1671
            Edward A. Boudreaux   SCMEH--MO calculations on lanthanide
                                  systems. III. Ln(CO)$_6$, Ln(OC)$_6$ (Ln
                                  = Nd, Sm)  . . . . . . . . . . . . . . . 1673--1677
           G. H. Lushington and   
                       F. Grein   The electronic $g$-tensor of MgF: a
                                  comparison of ROHF and MRD CI level
                                  results  . . . . . . . . . . . . . . . . 1679--1684
              S. Chelkowski and   
                 A. D. Bandrauk   Wave-function splitting technique for
                                  calculating above-threshold ionization
                                  electron spectra . . . . . . . . . . . . 1685--1689
                   L. Huang and   
                   L. Massa and   
                       J. Karle   Kernel projector matrices for leu$^1$
                                  zervamicin . . . . . . . . . . . . . . . 1691--1700
           Hiroyasu Koizumi and   
                  Yuji Fukumoto   Fission of metal clusters: a comparison
                                  of jellium model calculations and shell
                                  correction method calculations . . . . . 1701--1707
                 Cheng Chen and   
                Kuang-Chung Sun   Comparisons of the theoretical
                                  calculation of nitrogen clusters by
                                  semiempirical MO method  . . . . . . . . 1709--1718
               A. M. Elabsy and   
                  P. Csavinszky   Combined effect of the screening of a
                                  donor ion and the conduction band
                                  nonparabolicity on the binding energy of
                                  a donor at the center of a spherical
                                  quantum dot  . . . . . . . . . . . . . . 1719--1722
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmi
                      Anonymous   1996 Sanibel Symposia. List of
                                  participants . . . . . . . . . . . . . . ix--xxxv

International Journal of Quantum Chemistry
Volume 60, Number 8, 1996

            N. Y. Öhrn and   
                J. R. Sabin and   
                   M. C. Zerner   Introduction . . . . . . . . . . . . . . 1725--1725
              Michael Ramek and   
              Sanja Tomi\'c and   
       Biserka Koji\'c-Prodi\'c   Comparative ab initio SCF conformational
                                  study of 4-chloro-indole-3-acetic acid
                                  and indole-3-acetic acid phytohormones
                                  (auxins) . . . . . . . . . . . . . . . . 1727--1733
               Nancy S. Kim and   
                 Qing Jiang and   
             Pierre R. Lebreton   UV photoelectron and ab initio quantum
                                  mechanical characterization of
                                  nucleotides: The valence electronic
                                  structure of anionic
                                  2$^\prime$-deoxyadenosine-5$^\prime$-phosphate 1735--1743
                   H. Broch and   
                   A. Hamza and   
                   D. Vasilescu   Ab initio modeling of the interaction
                                  between guanine-cytosine base pair and
                                  mustard alkylating agents  . . . . . . . 1745--1764
                  Uko Maran and   
              Mati Karelson and   
              Alan R. Katritzky   A comparative AM1 and ab initio study of
                                  the intramolecular proton transfer in
                                  tautomeric organic compounds . . . . . . 1765--1773
         Marcus E. Brewster and   
                   Emil Pop and   
              Ming-Ju Huang and   
                 Nicholas Bodor   AM1-based model system for estimation of
                                  brain /blood concentration ratios  . . . 1775--1787
         Satyam Priyadarshy and   
           David N. Beratan and   
               Steven M. Risser   DNA double-helix-mediated long-range
                                  electron transfer  . . . . . . . . . . . 1789--1795
      Carey K. Bagdassarian and   
      Benjamin B. Braunheim and   
            Vern L. Schramm and   
             Steven D. Schwartz   Quantitative measures of molecular
                                  similarity: Methods to analyze
                                  transition-state analogs for enzymatic
                                  reactions  . . . . . . . . . . . . . . . 1797--1804
            Vern L. Schramm and   
     Benjamin A. Horenstein and   
      Carey K. Bagdassarian and   
         Steven D. Schwartz and   
              Paul J. Berti and   
         Kathleen A. Rising and   
         Johannes Scheuring and   
              Paul C. Kline and   
            David W. Parkin and   
               David J. Merkler   Enzymatic transition states and
                                  inhibitor design from principles of
                                  classical and quantum chemistry  . . . . 1805--1813
            S. G. Jacchieri and   
                   M. Gomes and   
           A. C. M. Camargo and   
                     L. Juliano   Cross examination of the conformational
                                  spaces of a set of peptide chains: Study
                                  of oligopeptidase action . . . . . . . . 1815--1827
                   Emil Pop and   
         Stanis\law Rachwal and   
             Marcus E. Brewster   Allylic rearrangement of
                                  trans-pinocarveol esters . . . . . . . . 1829--1834
  Carlos M. R. De Sant'anna and   
Ricardo Bicca De Alencastro and   
        Carlos R. Rodrigues and   
          Gabriela Barreiro and   
        Eliezer J. Barreiro and   
Joaquim Delphino Da Motta Neto and   
Antônio Carlos C. Freitas   A semiempirical study of pyrazole
                                  acylhydrazones as potential antimalarial
                                  agents . . . . . . . . . . . . . . . . . 1835--1843
          Stephen P. Molnar and   
                  James W. King   Correlation of dermal transport with
                                  structure via the integrated molecular
                                  transform  . . . . . . . . . . . . . . . 1845--1849
             Milan Randi\'c and   
                   Goran Krilov   Bond profiles for cuboctahedron and
                                  twist cuboctahedron  . . . . . . . . . . 1851--1863
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmi
                      Anonymous   1996 Sanibel Symposia. List of
                                  participants . . . . . . . . . . . . . . v--xxxi


International Journal of Quantum Chemistry
Volume 61, Number 1, January 5, 1997

                  N. Flocke and   
                  M. Barysz and   
               J. Karwowski and   
             G. H. F. Diercksen   Symmetric Group Approach to Relativistic
                                  CI. I. General Formalism . . . . . . . . 1--10
                  N. Flocke and   
                  M. Barysz and   
               J. Karwowski and   
             G. H. F. Diercksen   Symmetric Group Approach to Relativistic
                                  CI. II. Reduction of Matrices in the
                                  Spin Space . . . . . . . . . . . . . . . 11--20
                  N. Flocke and   
                  M. Barysz and   
               J. Karwowski and   
             G. H. F. Diercksen   Symmetric Group Approach to Relativistic
                                  CI. III. Matrix Elements for
                                  Spin-Dependent Operators . . . . . . . . 21--34
            \`Angels Povill and   
                    Jaime Rubio   Using Full-CI Algorithms in
                                  Bethe--Goldstone-Type Expansions of the
                                  Correlation Energy . . . . . . . . . . . 35--43
           Nathalie Guihery and   
          Jean-Paul Malrieu and   
              Daniel Maynau and   
                 Klaus Handrick   Unexpected CASSCF Bistability Phenomenon 45--54
     E. Pérez-Romero and   
                  L. M. Tel and   
                   C. Valdemoro   Traces of Spin-Adapted Reduced Density
                                  Matrices . . . . . . . . . . . . . . . . 55--61
               J. Karwowski and   
               J. Planelles and   
                    F. Rajadell   Average Energy of an $N$-Electron System
                                  in a Finite-Dimensional and Spin-Adapted
                                  Model Space  . . . . . . . . . . . . . . 63--65
     Agnes Derecskei-Kovacs and   
              David E. Woon and   
             Dennis S. Marynick   Nonempirical Wave Functions for Very
                                  Large Molecules. II. The PRDDO/M/FCP
                                  Method . . . . . . . . . . . . . . . . . 67--76
          J. Antolín and   
                   A. Zarzo and   
               J. C. Angulo and   
             J. C. Cuchí   Maximum-Entropy Analysis of Momentum
                                  Densities in Diatomic Molecules  . . . . 77--83
               Mark R. Bray and   
            Robert J. Deeth and   
          Veronica J. Paget and   
                  Paul D. Sheen   The relative performance of the local
                                  density approximation and
                                  gradient-corrected density functional
                                  theory for computing metal-ligand
                                  distances in Werner-type and
                                  organometallic complexes . . . . . . . . 85--91
               Branko S. Jursic   Electron Affinities of Metals Computed
                                  by Density Functional Theory and Ab
                                  Initio Methods . . . . . . . . . . . . . 93--100
                Yixuan Wang and   
                   Conghao Deng   CFPHGLF Calculation of 3S Excited States
                                  for Heliumlike Three-Body Systems  . . . 101--105
        René Barrois and   
          Heinz Kleindienst and   
               Arne Lüchow   Accurate Nonrelativistic Energies for
                                  $^2$P$^o$ States of the Li Isoelectronic
                                  Series . . . . . . . . . . . . . . . . . 107--116
                 Yuxiang Bu and   
               Yangjun Ding and   
                   Faxin He and   
                 Lifu Jiang and   
                     Xinyu Song   Nonempirical Ab Initio Studies on
                                  Inner-Sphere Reorganization Energies of
                                  M$^{2+}$(H$_2$O)$_6$/M$^{3+}$(H$_2$O)$_6$ Redox Couples at Valence Basis Level 117--126
          Nicholas S. Bodor and   
                  Ming-ju Huang   Theoretical Study of the Stereoisomers
                                  of Tetrahydrocannabinols . . . . . . . . 127--135
           Toshihiro Sakuma and   
          Hiroshi Kashiwagi and   
           Toshikazu Takada and   
                Haruki Nakamura   Ab Initio MO Study of the Chlorophyll
                                  Dimer in the Photosynthetic Reaction
                                  Center. I. a Theoretical Treatment of
                                  the Electrostatic Field Created by the
                                  Surrounding Proteins . . . . . . . . . . 137--151
            Stuart M. Rothstein   Erratum: Valence energy in variational
                                  Monte Carlo: CuH dissociation energy . . 153--153
                      Anonymous   Diskette Submission Instructions . . . . i--i

International Journal of Quantum Chemistry
Volume 61, Number 2, 1997

            Roman F. Nalewajski   Charge Response Criteria of Chemical
                                  Reactivity: Fukui Function Indices and
                                  Populational Reference Frames Reflecting
                                  the Interreactant Charge Coupling  . . . 181--196
             John P. Perdew and   
         Matthias Ernzerhof and   
               Kieron Burke and   
                  Andreas Savin   On-Top Pair-Density Interpretation of
                                  Spin Density Functional Theory, with
                                  Applications to Magnetism  . . . . . . . 197--205
           W. H. Richardson and   
                    C. Peng and   
                D. Bashford and   
               L. Noodleman and   
                     D. A. Case   Incorporating Solvation Effects into
                                  Density Functional Theory: Calculation
                                  of Absolute Acidities  . . . . . . . . . 207--217
                Claude Daul and   
           Stéphane Daul   Symmetrical ``nonproduct'' quadrature
                                  rules for a fast calculation of
                                  multicenter integrals  . . . . . . . . . 219--230
          Oleg V. Gritsenko and   
         Robert Van Leeuwen and   
             Evert Jan Baerends   Direct Approximation of the Long- and
                                  Short-Range Components of the
                                  Exchange-Correlation Kohn--Sham
                                  Potential  . . . . . . . . . . . . . . . 231--243
      Ester Ortiz-Henarejos and   
       Emilio San-Fabián   Differences Between Ab Initio and
                                  Density Functional Electron Densities    245--252
              N. A. Cordero and   
                   J. A. Alonso   Density Functional Study of Atomic
                                  Electron Affinities Using a Nonlocal
                                  Exchange and a Local Correlation
                                  Functional . . . . . . . . . . . . . . . 253--261
                   A. Holas and   
                    N. H. March   Exact Exchange-Correlation Potential
                                  from Low-Order Density Matrices  . . . . 263--272
              J. B. Krieger and   
                     Yan Li and   
                   Yili Liu and   
                  G. J. Iafrate   Simplified Accurate Approximation for
                                  the Kohn--Sham Potential Using the KLI
                                  Method . . . . . . . . . . . . . . . . . 273--279
                       Mel Levy   Additive Density Functional Correlation
                                  Corrections to Single Particle Theories  281--285
               Kieron Burke and   
             John P. Perdew and   
             Matthias Ernzerhof   Why the Generalized Gradient
                                  Approximation Works and How to Go Beyond
                                  It . . . . . . . . . . . . . . . . . . . 287--293
                  M. Menchi and   
                       A. Bosin   DFT-LDA pseudopotentials in quantum
                                  Monte Carlo  . . . . . . . . . . . . . . 295--302
     Tomasz Adam Wesolowski and   
                  Jacques Weber   Kohn--Sham equations with constrained
                                  electron density: The effect of various
                                  kinetic energy functional
                                  parametrizations on the ground-state
                                  molecular properties . . . . . . . . . . 303--311
         F. Moscardó and   
A. J. Pérez-Jiménez   New Functionals for Correlation Energy
                                  Deduced in the Framework of the
                                  Correlation Factor Approach  . . . . . . 313--323
                 K. Capelle and   
                 E. K. U. Gross   Density Functional Theory for Triplet
                                  Superconductors  . . . . . . . . . . . . 325--332
          Andreas K. Theophilou   Density Functional Theory for Excited
                                  States and Special Symmetries  . . . . . 333--340
             Thomas L. Beck and   
            Karthik A. Iyer and   
             Michael P. Merrick   Multigrid Methods in Density Functional
                                  Theory . . . . . . . . . . . . . . . . . 341--348
                 Volker Termath   Diagonalization Free Implementation of
                                  Kohn--Sham Equations with Localized
                                  Basis Sets . . . . . . . . . . . . . . . 349--353
              Daniel P. Joubert   Translational and Rotational Invariance
                                  Requisites for Density Functional
                                  Derivatives  . . . . . . . . . . . . . . 355--360
                      Anonymous   Diskette Submission Instructions . . . . i--i

International Journal of Quantum Chemistry
Volume 61, Number 3, January 20, 1997

            Vincenzo Barone and   
         Alessandro Bencini and   
             Federico Totti and   
         Myriam G. Uytterhoeven   Comparison between post-Hartree--Fock
                                  and DFT methods for the study of
                                  strength and mechanism of cleavage of
                                  Hg\singlebondC bond  . . . . . . . . . . 361--367
                 K. Schwarz and   
                E. Nusterer and   
                   P. Margl and   
              P. E. Blöchl   Ab Initio Molecular Dynamics
                                  Calculations to Study Catalysis  . . . . 369--380
      Vicenç Branchadell   Density Functional Study of Diels--Alder
                                  Reactions Between Cyclopentadiene and
                                  Substituted Derivatives of Ethylene  . . 381--388
             Peter Politzer and   
            M. Edward Grice and   
             Jorge M. Seminario   Density Functional Analysis of a
                                  Decomposition of 4-Nitro-1,2,3-Triazole
                                  Through the Evolution of N$_2$ . . . . . 389--392
                 Rajiv Shah and   
                M. C. Payne and   
                     J. D. Gale   Acid-Base Catalysis in Zeolites from
                                  First Principles . . . . . . . . . . . . 393--398
László Nyulászi and   
  Tamás Veszprémi   Assignment of Photoelectron Spectra by
                                  the Help of Density Functional
                                  Calculations . . . . . . . . . . . . . . 399--403
                 M. Torrent and   
                    P. Gili and   
                   M. Duran and   
                      M. Sol\`a   Molybdenum (VI) dioxodihalides:
                                  Agreement with experiment and prediction
                                  of unknown properties through density
                                  functional theory  . . . . . . . . . . . 405--414
                   J. Rubio and   
                   N. Russo and   
                     E. Sicilia   Density Functional Potential Energy
                                  Hypersurface of Protonated Ozone: a
                                  Comparison Between Different
                                  Gradient-Corrected Nonlocal Functionals  415--420
              A. Filippetti and   
                   A. Satta and   
           David Vanderbilt and   
                       W. Zhong   Hardness Conservation as a New
                                  Transferability Criterion: Application
                                  to Fully Nonlocal Pseudopotentials . . . 421--427
            Vincenzo Barone and   
                    Carlo Adamo   Toward a General Protocol for the Study
                                  of Static and Dynamic Properties of
                                  Hydrogen-Bonded Systems  . . . . . . . . 429--442
            Vincenzo Barone and   
                    Carlo Adamo   First-Row Transition-Metal Hydrides: a
                                  Challenging Playground for New
                                  Theoretical Approaches . . . . . . . . . 443--451
Józef S. Kwiatkowski and   
              Jerzy Leszczynski   Density Functional Theory Study on
                                  Molecular Structure and Vibrational IR
                                  Spectra of Isocytosine . . . . . . . . . 453--465
Angélica Zacarías and   
               Hugo Torrens and   
                  Miguel Castro   A density functional study of
                                  Fe\singlebondN$_2$,
                                  Fe\singlebondN$^+_2$, and
                                  Fe\singlebondN$^-_2$ . . . . . . . . . . 467--473
             Karen G. Doclo and   
             Claude A. Daul and   
                   Steven Creve   A density functional study of
                                  ground-state and excited-state
                                  properties of CoAl$_2$Cl$_8$(g)  . . . . 475--481
                  A. Hemery and   
                  G. Picard and   
                  M. Sibony and   
                     B. Champin   Thermochemical Data Relative to the
                                  Complex Formation in Gas Phase Derived
                                  from Computational Chemistry . . . . . . 483--489
             Alfredo Aguado and   
              Virgilio Sanz and   
                Miguel Paniagua   Application of Second-Order Density
                                  Functional Methods to the Calculation of
                                  the BeFH Potential Energy Surface  . . . 491--497
          Robert Balawender and   
          Ludwik Komorowski and   
                Szczepan Roszak   Acidic and Basic Molecular Hardness in
                                  LCAO Approximation . . . . . . . . . . . 499--505
Frédéric Bouyer and   
       Gérard Picard and   
          Jean-Jacques Legendre   Computational and Analytical Chemistry:
                                  Methodology to Study Chemical Reactions
                                  Between Sodium, Calcium, and Aluminum
                                  Fluorides in Molten Cryolite . . . . . . 507--514
         Jorge M. Seminario and   
Angélica G. Zacarías and   
                  Miguel Castro   Systematic Study of the Lowest Energy
                                  States of Pd, Pd$_2$, and Pd$_3$ . . . . 515--523
                  E. Romera and   
               J. S. Dehesa and   
                Toshikatsu Koga   Analytical Schwartz Density Applied to
                                  Heavy Two-Electron Ions  . . . . . . . . 525--531
    J. M. Garcia De La Vega and   
                  B. Miguel and   
                  E. San Fabian   Density Functional Calculations on
                                  Jahn--Teller Effect of
                                  Tetrachloromethane Cation  . . . . . . . 533--540
            Olivier Schafer and   
                    Claude Daul   Modeling of the Hydration Sphere of
                                  Gadolinium(III) Ion Using Density
                                  Functional Theory  . . . . . . . . . . . 541--546
             Gwang-hi Jeung and   
        Stéphane Haettel   Are metal-CO molecules linear? ScCO,
                                  TiCO, VCO, and CrCO cases studied in
                                  MRCI method compared with DFT method . . 547--550
            Martin Grigorov and   
              Jacques Weber and   
            Henry Chermette and   
            Jean M. J. Tronchet   Numerical Evaluation of the Internal
                                  Orbitally Resolved Chemical Hardness
                                  Tensor in Density Functional Theory  . . 551--562
             M. T. Barriuso and   
             J. A. Aramburu and   
                    C. Daul and   
                      M. Moreno   A microscopic insight into oscillator
                                  strengths: The charge transfer bands for
                                  CuCl$^{2-}_4$  . . . . . . . . . . . . . 563--570
             Emilia Sicilia and   
           Marirosa Toscano and   
              Tzonka Mineva and   
                     Nino Russo   Density Functional Investigation of the
                                  Molecular Geometries, Harmonic
                                  Vibrational Frequencies, Singlet-Triplet
                                  Energy Separations, Adiabatic Ionization
                                  Potentials, and Electron Affinities of
                                  XY$_2$ (X $=$ Si, Ge, Sn; Y $=$ F, Cl)
                                  Systems  . . . . . . . . . . . . . . . . 571--577
          A. C. Stückl and   
                 C. A. Daul and   
               H. U. Güdel   Density Functional Calculations of
                                  Optical Excitation Energies by a
                                  Transition-State Method  . . . . . . . . 579--588
        Roman F. Nalewajski and   
              Janusz Mrozek and   
                 Artur Michalak   Two-Electron Valence Indices from the
                                  Kohn--Sham Orbitals  . . . . . . . . . . 589--601
                      Anonymous   Diskette Submission Instructions . . . . i--i

International Journal of Quantum Chemistry
Volume 61, Number 4, 1997

                Marvin L. Cohen   Density Functional Theory and
                                  Pseudopotentials: a Panacea for
                                  Calculating Properties of Materials  . . 603--611
              J. G. Aguilar and   
                 A. Mananes and   
                   F. Duque and   
         M. J. López and   
              M. P. Iniguez and   
                   J. A. Alonso   Ionic Vibrational Breathing Mode of
                                  Metallic Clusters  . . . . . . . . . . . 613--626
                  I. Cabria and   
             M. T. Barriuso and   
             J. A. Aramburu and   
                      M. Moreno   Neutral Atoms in Ionic Lattices: Study
                                  of KCl:Ag$^0$  . . . . . . . . . . . . . 627--634
                  L. Lamare and   
            F. Michel-Calendini   LDA Electronic Structure Calculations on
                                  Au$_{13}$ Cluster  . . . . . . . . . . . 635--639
                  S. B. Trickey   Benchmark Comparison of
                                  Gradient-Dependent and Local Density
                                  Calculations for Bulk Silicon and
                                  Aluminum . . . . . . . . . . . . . . . . 641--646
               L. Bellaiche and   
                        K. Kunc   All-electron calculations with plane
                                  waves in solid lithium hydride . . . . . 647--656
                   M. Actis and   
            F. Michel-Calendini   Impurity levels and nonlinear optical
                                  properties of doped BaTiO$_3$ from
                                  extended cluster LDA calculations  . . . 657--664
                  T. Mineva and   
                       N. Russo   Solvent effects computed with the
                                  Gaussian density functional method . . . 665--671
              Ewa Broclawik and   
               Ryo Yamauchi and   
                Akira Endou and   
                Momoji Kubo and   
                 Akira Miyamoto   Density functional study on the
                                  activation of methane over Pd$_2$, PdO,
                                  and Pd$_2$ O clusters  . . . . . . . . . 673--682
               F. Gilardoni and   
                   J. Weber and   
                      A. Baiker   Density functional investigation of the
                                  mechanism of the selective catalytic
                                  reduction of NO by NH$_3$ over vanadium
                                  oxide model clusters . . . . . . . . . . 683--688
                   A. Grand and   
                F. Jolibois and   
                J. P. Denis and   
                    J. Delhalle   Comparative study of DFT (LSD-CGA) and
                                  RHF molecular structures of quinoid and
                                  aromatic model systems for head-to-tail
                                  electroactive polymers . . . . . . . . . 689--697
                      A. Kiejna   Nonlinear response of aluminum surface
                                  to electric field  . . . . . . . . . . . 699--703
                S. F. Matar and   
                   V. Eyert and   
               B. Chevalier and   
                   J. Etourneau   Local density functional calculations of
                                  the electronic structures of the
                                  intermetallic systems U$_2$ Fe$_2$ Sn
                                  and UFe$_2$ Ge$_2$ . . . . . . . . . . . 705--709
                  L. Lamare and   
            F. Michel-Calendini   Simulation of tungsten tip-Al(100)
                                  surface electronic structure through
                                  LCAO-LSD calculations  . . . . . . . . . 711--717
                      V. Milman   Ab initio study of epitaxial growth on
                                  stepped Si(100) surface  . . . . . . . . 719--724
     A. L. Magalhães and   
              J. A. N. F. Gomes   Density-functional methods for the study
                                  of the ground-state vibrations of the
                                  guanidinium ion  . . . . . . . . . . . . 725--739
                      Anonymous   Guidelines for Electronic Submission . . i--i

International Journal of Quantum Chemistry
Volume 61, Number 5, 1997

     Andrzej Kole\.zy\'nski and   
           Wies\law S. Ptak and   
       Katarzyna Tkacz-\'Smiech   Overlapping Shells Model Applied to
                                  Diamondlike Crystals . . . . . . . . . . 741--746
                      N. Flocke   Symmetric Group Approach to Relativistic
                                  CI. IV. Representations of One-Electron
                                  Spin Operators and Their Products in a
                                  Symmetric Group-Adapted Basis of
                                  $N$-Electron Spin Functions  . . . . . . 747--757
                H. Ta\cseli and   
                       A. Zafer   A Fourier--Bessel Expansion for Solving
                                  Radial Schrödinger Equation in Two
                                  Dimensions . . . . . . . . . . . . . . . 759--768
         Bogumi\l Jeziorski and   
            Robert Bukowski and   
            Krzysztof Szalewicz   Completeness Criteria for Explicitly
                                  Correlated Gaussian Geminal Bases of
                                  Axial Symmetry . . . . . . . . . . . . . 769--776
       Holger Meißner and   
              E. Otto Steinborn   A New Iterative Method for Solving the
                                  Time-Independent Schrödinger Equation
                                  Based on the Generalized Bloch Equation.
                                  I. Boson Systems: The Quartic Anharmonic
                                  Oscillator . . . . . . . . . . . . . . . 777--795
      András Perczel and   
      Ödön Farkas and   
          John F. Marcoccia and   
              Imre G. Csizmadia   Peptide Models. XIV. Ab Initio Study on
                                  the Role of Side-Chain Backbone
                                  Interaction Stabilizing the Building
                                  Unit of Right- and Left-Handed Helices
                                  in Peptides and Proteins . . . . . . . . 797--814
                 Qiwen Teng and   
             Xuezhuang Zhao and   
              Zun-Sheng Cai and   
                   Au Chin Tang   Theoretical Studies on the Structures
                                  and Electronic Spectra of C$_{70}$CH$_2$ 815--822
      J. A. González and   
                G. A. Aucar and   
  M. C. Ruiz de Azúa and   
                R. H. Contreras   Cloppa RPA-AM1 Analysis of the
                                  Anisotropy of NMR $^1$J(XY) Coupling
                                  Tensors in Me$_3$XY Compounds (X =
                                  $^{13}$C, $^{29}$Si, $^{119}$Sn,
                                  $^{207}$Pb; Y $=$ $^{19}$F, $^{35}$Cl)   823--833
               Ale\vs Zupan and   
             John P. Perdew and   
               Kieron Burke and   
                  Mauro Caus\`a   Density-gradient analysis for density
                                  functional theory: Application to atoms  835--845
      Lucia Rodriguez-Monge and   
                   Sven Larsson   Conductivity in Polyacetylene. IV. Ab
                                  Initio Calculations for a Two-Site Model
                                  for Electron Transfer Between Allyl
                                  Anion and Allyl  . . . . . . . . . . . . 847--857
   Charles W. Bauschlicher, Jr.   The Effect of an Electric Field on the
                                  Vibrational Frequency of CN  . . . . . . 859--863
            Sambhu N. Datta and   
               Buddhadeb Mallik   Theoretical investigation of the rates
                                  of electron transfer processes Q$^-_I$ +
                                  Q$_{II}\rightarrow$Q$_I$ + Q$^-_{II}$
                                  and Q$^-_I$ + Q$^-_{II}\rightarrow$Q$_I$
                                  + Q$^{2-}_{II}$ in photosynthesis  . . . 865--879
                      Anonymous   Guidelines for Electronic Submission . . i--i

International Journal of Quantum Chemistry
Volume 61, Number 6, February 20, 1997

               Herbert W. Jones   Comprehensive Strategy for the
                                  Calculation of Overlap Integrals with
                                  Slater-type Orbitals . . . . . . . . . . 881--889
                  R. Santamaria   Design of an Exchange Functional with
                                  Correct Asymptotics  . . . . . . . . . . 891--898
        Georg Schreckenbach and   
                    Tom Ziegler   Calculation of NMR Shielding Tensors
                                  Based on Density Functional Theory and a
                                  Scalar Relativistic Pauli-Type
                                  Hamiltonian. The Application to
                                  Transition Metal Complexes . . . . . . . 899--918
                 Martin Grayson   Substitution Effects by SCF and Hückel
                                  Theory . . . . . . . . . . . . . . . . . 919--927
                       J. Meyer   Addendum to Construction of Linearly
                                  Independent Relativistic Symmetry
                                  Orbitals for Finite Double-Point Groups
                                  Including Time-Reversal Symmetry . . . . 929--933
             Peter Gersdorf and   
                Walter John and   
             John P. Perdew and   
                   Paul Ziesche   Correlation entropy of the H$_2$
                                  molecule . . . . . . . . . . . . . . . . 935--941
             J.-P. Blaudeau and   
                  L. A. Curtiss   Optimized Gaussian basis sets for use
                                  with relativistic effective (core)
                                  potentials: K, Ca, Ga--Kr  . . . . . . . 943--952
              Yongfang Zhao and   
                 Tingkun Gu and   
                  Soufu Pan and   
                       Jing Sun   An ab initio study of the structure,
                                  dissociation energy, and heat of
                                  formation of Na$_2$S . . . . . . . . . . 953--957
Joaquim Delphino Da Motta Neto and   
    Ricardo Bicca De Alencastro   Theoretical studies on local
                                  anesthetics: Procaine, lidocaine,
                                  tetracaine, bupivacaine, and dibucaine
                                  --- neutral and monoprotonated . . . . . 959--980
      Yulia V. Novakovskaya and   
            Nikolai F. Stepanov   Structure and Energy of the Positively
                                  Ionized Water Clusters . . . . . . . . . 981--990
                 John O. Morley   Calculations of the Structure and
                                  Electronic Properties of Extended Polar
                                  Hydrocarbons . . . . . . . . . . . . . . 991--996
Juan Sebastián Gómez-Jeria and   
            Mario Ojeda-Vergara   Electrostatic Medium Effects and Formal
                                  Quantum Structure-Activity Relationships
                                  in Apomorphines Interacting with D$_1$
                                  and D$_2$ Dopamine Receptors . . . . . . 997--1002
                      Anonymous   Guidelines for Electronic Submission . . xiii--xiii
                      Anonymous   Volume Table of Contents . . . . . . . . i--i


International Journal of Quantum Chemistry
Volume 62, Number 1, 1997

            Toshikatsu Koga and   
        Katsutoshi Kanayama and   
                Ajit J. Thakkar   Noninteger Principal Quantum Numbers
                                  Increase the Efficiency of Slater-type
                                  Basis Sets . . . . . . . . . . . . . . . 1--11
                     P. Bracken   Numerical Solution for the Ground-State
                                  Energy of the Anisotropic Heisenberg
                                  Model  . . . . . . . . . . . . . . . . . 13--21
                    Song Ye and   
                 Nanhua Shi and   
              Jianhua Huang and   
                    Shushan Dai   Ab initio study on the reaction of
                                  Sc$^+$ + CH$_4\rightarrow$Sc$^+$
                                  \singlebondCH$_2$ + H$_2$  . . . . . . . 23--27
                S. Castillo and   
                    A. Cruz and   
                  V. Bertin and   
                 E. Poulain and   
             J. S. Arellano and   
                   G. Del Angel   Theoretical Study on Pd Dimer and Trimer
                                  Interaction with the Hydrogen Molecule   29--45
             Zhong-Zhi Yang and   
             Ernest R. Davidson   Evaluation of a Characteristic Atomic
                                  Radius by an Ab Initio Method  . . . . . 47--53
             A. V. Nemukhin and   
               B. L. Grigorenko   Modeling Properties of the HF Dimer in
                                  Argon Clusters . . . . . . . . . . . . . 55--65
              C. Gopi Mohan and   
                 Anil Kumar and   
                   P. C. Mishra   Influence of Hybridization Displacement
                                  Charge on the Description of
                                  Electrostatic Potentials of Molecules
                                  with Multiple Electrophilic Sites  . . . 67--76
        René Barrois and   
           Arne Lüchow and   
              Heinz Kleindienst   Accurate Nonrelativistic Energies for
                                  $^2$p$^e$ States of the Li Isoelectronic
                                  Series . . . . . . . . . . . . . . . . . 77--88
                 Daren Guan and   
                  Xian Zhao and   
               Conghao Deng and   
               John Z. H. Zhang   Total and partial decay widths in
                                  vibrational predissociation of the
                                  HeI$_2$ van der Waals complex for lower
                                  initial vibrational excitations  . . . . 89--96
              Jian-Yun Fang and   
                  Colin Thomson   Hydrogen-bonding effects, electrostatic
                                  potential, and the antitumor activity of
                                  flavone acetic acid and related
                                  compounds. III. Ab initio studies on the
                                  conformation space . . . . . . . . . . . 97--113
             H. A. Grebneva and   
                  K. B. Tolpygo   Crystalline and local vibrations of
                                  paired bases in poly(dG)-poly(dC)
                                  interacting with the $h-b-1$ hydrogen
                                  bond . . . . . . . . . . . . . . . . . . 115--124
                      Anonymous   Guidelines for Electronic Submission . . i

International Journal of Quantum Chemistry
Volume 62, Number 2, March 15, 1997

José Récamier A. and   
   Rocío Jáuregui   Time-Evolution Operator for a Forced
                                  Parametric Oscillator  . . . . . . . . . 125--135
                   G. Peris and   
               J. Planelles and   
                      J. Paldus   Single-Reference CCSD Approach Employing
                                  Three- and Four-Body CAS SCF
                                  Corrections: a Preliminary Study of a
                                  Simple Model . . . . . . . . . . . . . . 137--151
        Josep Maria Anglada and   
             Josep Maria Bofill   On the Restricted Step Method Coupled
                                  with the Augmented Hessian for the
                                  Search of Stationary Points of Any
                                  Continuous Function  . . . . . . . . . . 153--165
              N. Tyutyulkov and   
                   F. Dietz and   
                     G. Olbrich   On Alternant Molecules with Identical
                                  Energy Spectra: Isospectral Molecules    167--169
                   Robert Ponec   Electron Reorganization in Chemical
                                  Reactions: Pair Population Analysis
                                  Along Concerted Reaction Path of Allowed
                                  and Forbidden Pericyclic Reactions . . . 171--176
   H. N. Nuñez-Yepez and   
 J. L. López-Bonilla and   
               D. Navarrete and   
              A. L. Salas-Brito   Oscillators in One and Two Dimensions
                                  and Ladder Operators for the Morse and
                                  Coulomb Problems . . . . . . . . . . . . 177--183
            E. B. Krissinel and   
                    J. Jellinek   13-atom Ni-Al alloy clusters: Structures
                                  and dynamics . . . . . . . . . . . . . . 185--197
                H. Vilanove and   
                       M. Jacon   Discrete Variable Representation Method
                                  Applied to the Determination of
                                  Rotation-Vibration Bound States of
                                  NO$_2$ . . . . . . . . . . . . . . . . . 199--211
                     P. C. Chen   Internal Rotation Study of Some Sixfold
                                  Barrier Molecules  . . . . . . . . . . . 213--221
         Donald B. Kinghorn and   
                 R. D. Poshusta   Implementation of Gradient Formulas for
                                  Correlated Gaussians: He, $^\infty$He,
                                  Ps$_2$, $^9$Be, and $^\infty$Be Test
                                  Results  . . . . . . . . . . . . . . . . 223--235
                    Josef Michl   Book Review: \booktitleMolecular and
                                  Biomolecular Electronics, Robert R.
                                  Birge, Ed. . . . . . . . . . . . . . . . 237--238

International Journal of Quantum Chemistry
Volume 62, Number 3, 1997

                M. Berrondo and   
             J. Récamier   Resonances and Antibound States in a
                                  Morse Potential  . . . . . . . . . . . . 239--244
                   Jiabo Li and   
                   Ruben Pauncz   Efficient evaluation of the algebrants
                                  of VB wave functions using the
                                  successive expansion method. I. Spin $S
                                  = 0, 1/2$  . . . . . . . . . . . . . . . 245--259
          Brian G. Wybourne and   
             Norbert Flocke and   
                Jacek Karwowski   Characters of Two-Row Representations of
                                  the Symmetric Group  . . . . . . . . . . 261--264
              Pranab Sarkar and   
            S. P. Bhattacharyya   On the Dynamics of a Linear and a
                                  Nonlinear Quantum Oscillator with
                                  Randomly Changing Harmonic Frequency . . 265--272
               J. M. Ugalde and   
                    C. Sarasola   Evaluation of Screened Nuclear
                                  Attraction and Electron Repulsion
                                  Molecular Integrals over Gaussian Basis
                                  Functions  . . . . . . . . . . . . . . . 273--278
           Carlos Kubli-Garfias   Electronic Structure of Testosterone: a
                                  Semiempirical and Ab Initio Assessment   279--289
               Branko S. Jursic   Computation of Bond Dissociation Energy
                                  for Sulfides and Disulfides with Ab
                                  Initio and Density Functional Theory
                                  Methods  . . . . . . . . . . . . . . . . 291--296
                Wenlin Feng and   
                   Yan Wang and   
                  Shaowen Zhang   Theoretical study on the pyrolysis
                                  mechanism and kinetics of
                                  $\beta$-hydroxyketones . . . . . . . . . 297--302
             U. Mölder and   
                  I. Koppel and   
                    P. Burk and   
                      R. Pikver   Photoelectron spectra of molecules. II.
                                  Carboxylic acids and their esters  . . . 303--314
        Stanislav Böhm and   
             Diana Antipova and   
                   Josef Kuthan   A Study of Methanetetraol Dehydration to
                                  Carbonic Acid  . . . . . . . . . . . . . 315--322
       M. B. C. Leão and   
             A. C. Pavão   Molecular Orbital Analysis of Chemical
                                  Carcinogens  . . . . . . . . . . . . . . 323--328
                H. R. Glyde and   
                 M. S. Sullivan   Excitations in Liquid and Solid Helium   329
                      Anonymous   Guidelines for Electronic Submission . . i

International Journal of Quantum Chemistry
Volume 62, Number 4, 1997

                 Yaxiong Yu and   
          Pancracio Palting and   
                  Ying-Nan Chiu   On the Decomposition of the Unitary
                                  Group and the Multiple Coupling of
                                  Angular Momenta  . . . . . . . . . . . . 331--341
            Sean A. C. McDowell   Computation of General Multipole Moment
                                  Expansions for $N$ Atoms by MAPLE  . . . 343--351
               Frank Harary and   
                  Paul G. Mezey   Cell-Shedding Transformations,
                                  Equivalence Relations, and Similarity
                                  Measures for Square-Cell Configurations  353--361
      Mário A. Tenan and   
         Marcus V. Mesquita and   
               Ricardo A. Mosna   The Transient Regime in Frohlich's
                                  Condensation Phenomenon in Biosystems    363--372
     Mikhail N. Glukhovtsev and   
             Robert D. Bach and   
                  Sergei Laiter   High-Level Computational Study on the
                                  Thermochemistry of Saturated and
                                  Unsaturated Three- and Four-Membered
                                  Nitrogen and Phosphorus Rings  . . . . . 373--384
           Krzysztof Bajdor and   
             Piotr Koczo\'n and   
           Ewa Wi\keckowska and   
       W\lodzimierz Lewandowski   Experimental and Theoretical Studies on
                                  Vibrational Structure of Metal Complexes
                                  with $m$-Halogenobenzoic Acids . . . . . 385--392
               Yoichi Yamaguchi   Ab Initio Study of $n$-Tetrasilane
                                  Cation and Anion Radicals as Models of
                                  Doped Linear Polysilanes . . . . . . . . 393--401
     Alexander V. Soudackov and   
                       Karl Jug   Effective Hamiltonian-crystal field on
                                  the INDO level: Calculations of $d$--$d$
                                  spectra of some iron (II) compounds  . . 403--418
                    S. El-Taher   A Theoretical Study of Malononitrile
                                  Addition to Carbonyl Compounds . . . . . 419--426
                Wei-Xing Xu and   
           K. D. Schierbaum and   
                      W. Goepel   Ab initio study of electronic structures
                                  of Pt$_n$ clusters $(n = 2{\rm --}12)$   427--436
             Fu Qiang Huang and   
                   Au Chin Tang   Dihedral Fullerenes: Open, Closed, and
                                  Pseudoclosed Shell . . . . . . . . . . . 437--446
                      Anonymous   Guidelines for Electronic Submission . . i

International Journal of Quantum Chemistry
Volume 62, Number 5, 1997

   Marco A. Núñez   Rate of Convergence of Calculations with
                                  One-Dimensional Dirichlet Wave Functions 449--460
            Swapan K. Ghosh and   
               Alok Samanta and   
                      B. M. Deb   Universal Density Functional Approach to
                                  the Calculation of Correlation Energies
                                  of Atoms . . . . . . . . . . . . . . . . 461--465
                    T. E. Simos   New Numerov-Type Methods for Computing
                                  Eigenvalues, Resonances, and Phase
                                  Shifts of the Radial Schrödinger Equation 467--475
                   Isabel Rozas   Atomic Charges Derived from Different
                                  Methods: a Comparative Study Applied to
                                  SO$_2$ Heterocycles  . . . . . . . . . . 477--487
             Tiziana Marino and   
                 Nino Russo and   
               Marirosa Toscano   Density Functional Study of Oxo-Hydroxy
                                  Tautomerism of 5-Fluorouracil  . . . . . 489--494
            Swarna M. Patra and   
             Rama K. Mishra and   
               Bijaya K. Mishra   Graph-Theoretic Study of Certain
                                  Interstellar Reactions . . . . . . . . . 495--508
               Julianto Pranata   The Ene Reaction: Comparison of Results
                                  of Hartree--Fock, Mòller--Plesset,
                                  CASSCF, and DFT Calculations . . . . . . 509--514
               Branko S. Jursic   Density Functional Theory Study of
                                  Difluorovinylidene Isomerization to
                                  Difluoroacetylene  . . . . . . . . . . . 515--520
      Jacques Liévin and   
                 Nathalie Vaeck   Use of symmetry-adapted Brillouin
                                  theorem to analyze the variational
                                  content of molecular wave functions
                                  along potential energy surfaces:
                                  Application to BH$_2$ and PO$_2$ . . . . 521--541
     Katarzyna Tkacz-Smiech and   
           Wies\law S. Ptak and   
             Andrzej Kolezynski   Electron Density in Metallic Crystal as
                                  an Extremal with Moving Boundaries . . . 543--549
                Ravindra Tewari   Influence of N(1) protonation on the
                                  orientation of the N(6) substituent in
                                  hypermodified nucleic acid base
                                  N$^6$-(${N}$-glycylcarbonyl) adenine . . 551--556
                      Anonymous   Guidelines for Electronic Submission . . i

International Journal of Quantum Chemistry
Volume 62, Number 6, 1997

               Paul Bracken and   
             Rodney J. Bartlett   Calculation of Gaussian Integrals Using
                                  Symbolic Manipulation  . . . . . . . . . 557--570
            Enrico Clementi and   
              Giorgina Corongiu   Note on the Atomic Correlation Energy    571--591
          Yu. P. Kravchenko and   
                 M. A. Liberman   On the Application of Extended Precision
                                  Arithmetic to Quantum Mechanical
                                  Calculations . . . . . . . . . . . . . . 593--601
            Michael Filatov and   
                   Walter Thiel   A Nonlocal Correlation Energy Density
                                  Functional from a Coulomb Hole Model . . 603--616
              Christian Kollmar   Convergence Optimization of Restricted
                                  Open-Shell Self-Consistent Field
                                  Calculations . . . . . . . . . . . . . . 617--637
               Branko S. Jursic   The Computation of the Potential Energy
                                  Surface for H$_2$ + OH $\rightarrow$
                                  H$_2$O + H Using Ab Initio and Density
                                  Functional Theory Methods  . . . . . . . 639--644
       Attila Kovács and   
        István Hargittai   Hydrogen-bonding interactions of the
                                  trifluoromethyl group:
                                  2-Trifluoromethylvinyl alcohol . . . . . 645--652
            Urmas Muinasmaa and   
                Peeter Burk and   
                  Jaan Pentchuk   Complexes Between Divalent Metals and
                                  Carboxylic Acids: Semiempirical Study    653--658
        Rudolf Polák and   
     Ivana Paidarová and   
                Philip J. Kuntz   On the Fragmentation Dynamics of NH$_3$
                                  $\rightarrow$ NH$_2$ + H. II
                                  Diatomics-in-Molecules Potential Energy
                                  Surfaces . . . . . . . . . . . . . . . . 659--668


International Journal of Quantum Chemistry
Volume 63, Number 1, 1997

           Per-Olov Löwdin   Introduction . . . . . . . . . . . . . . 1--2
                   Ruben Pauncz   Reminiscences About Jean-Louis Calais    3--3
                 John Avery and   
              Wensheng Bian and   
                John Loeser and   
                 Frank Antonsen   Fourier Transform Approach to Potential
                                  Harmonics  . . . . . . . . . . . . . . . 5--14
                 Jan Linderberg   Hybrids and Atomic Theory  . . . . . . . 15--22
                A. John Coleman   The AGP Model for Fermion Systems  . . . 23--30
                       I. Mayer   Simple Proof of the Pairing Theorem  . . 31--33
              Andrzej J. Sadlej   Constrained Solutions of the Eigenvalue
                                  Problem in Truncated Basis Sets  . . . . 35--38
                  Paul G. Mezey   Quantum Similarity Measures and Löwdin's
                                  Transform for Approximate Density
                                  Matrices and Macromolecular Forces . . . 39--48
                Zelek S. Herman   On the Use of the Character Projection
                                  Operator in the Determination of the
                                  Symmetry of Molecular Orbitals and in
                                  the Construction of Hybrid Bond Orbitals 49--56
     Clemens C. J. Roothaan and   
                   Shan-Tao Lai   Calculation of $3n$-$j$ symbols by
                                  Labarthe's method  . . . . . . . . . . . 57--64
                Dirk Andrae and   
                  Juergen Hinze   Numerical Electronic Structure
                                  Calculations for Atoms. I Generalized
                                  Variable Transformation and
                                  Nonrelativistic Calculations . . . . . . 65--91
                 E. Ley-Koo and   
                C. F. Bunge and   
             R. Jáuregui   Evaluation of Relativistic Atomic
                                  Integrals Using Perimetric Coordinates   93--97
               Vipin Srivastava   Integer Quantum Hall Effect on Abacus    99--104
                  Paul G. Mezey   A Proof of the Metric Properties of the
                                  Symmetric Scaling-Nesting Dissimilarity
                                  Measure and Related Symmetry Deficiency
                                  Measures . . . . . . . . . . . . . . . . 105--109
           John E. Harriman and   
                Douglas E. Hoch   Locality of Exchange Matrices for Common
                                  Gaussian Basis Sets  . . . . . . . . . . 111--119
            Manoj K. Mishra and   
           D. A. Padmavathi and   
             Herschel A. Rabitz   Assessing the Options for Identifying
                                  Critically Important Potential Surface
                                  Regions: Applications to Nonadiabatic
                                  Transitions  . . . . . . . . . . . . . . 121--131
             Maurice Kibler and   
          Levon G. Mardoyan and   
             George S. Pogosyan   On a Generalized Oscillator System:
                                  Interbasis Expansions  . . . . . . . . . 133--148
            Shigeru Arimoto and   
              Kenichi Fukui and   
                Hiromu Ohno and   
            Keith F. Taylor and   
                  Paul G. Mezey   Structural Analysis of Certain Linear
                                  Operators Representing Chemical Network
                                  Systems via the Existence and Uniqueness
                                  Theorems of Spectral Resolution. III . . 149--163
              P. Weinberger and   
                   I. Turek and   
                    L. Szunyogh   The TB-LMTO Method and Its Relation to
                                  the Screened KKR Method  . . . . . . . . 165--188
           Christer Enkvist and   
           David Edvardsson and   
                    Sten Lunell   Spin Coupling in Shake-Up Processes  . . 189--196
                 G. G. Hall and   
                        D. Rees   Spherical Hybrids  . . . . . . . . . . . 197--214
           Douglas J. Klein and   
             Milan Randi\'c and   
              Darko Babi\'c and   
             Bono Lu\vci\'c and   
            Sonja Nikoli\'c and   
             Nenad Trinajsti\'c   Hierarchical Orthogonalization of
                                  Descriptors  . . . . . . . . . . . . . . 215--222
          Jean-Louis Calais and   
                   Wolf Weyrich   Finite and Infinite Born-von Kármán
                                  Regions  . . . . . . . . . . . . . . . . 223--227
                Alejandro Palma   Recurrence Relations and Closed Formulas
                                  Connecting Franck--Condon Factors and
                                  Squeezed States  . . . . . . . . . . . . 229--232
              Andrea Peluso and   
           Fabrizio Santoro and   
                Giuseppe Del Re   Vibronic Coupling in Electronic
                                  Transitions with Significant Duschinsky
                                  Effect . . . . . . . . . . . . . . . . . 233--244
             Fumitoshi Sato and   
        Yasuhiro Shigemitsu and   
               Isao Okazaki and   
            Shuuichi Yahiro and   
             Masahiro Fukue and   
              Shingo Kozuru and   
              Hiroshi Kashiwagi   Development of a New Density Functional
                                  Program for All-Electron Calculation of
                                  Proteins . . . . . . . . . . . . . . . . 245--256
       Holger Meißner and   
              E. Otto Steinborn   Iterative Determination of Eigenvalues
                                  of the Time-Independent Schrödinger
                                  Equation by the Use of the Generalized
                                  Bloch Equation . . . . . . . . . . . . . 257--268
           Alexei M. Frolov and   
           Vedene H. Smith, Jr.   Exact Finite Series for the Few-Body
                                  Auxiliary Functions  . . . . . . . . . . 269--278
                Nimrod Moiseyev   Localization of Multiphoton
                                  Ionization/Dissociation Resonance Wave
                                  Functions in AC Fields . . . . . . . . . 279--285
                      Anonymous   Guidelines for Electronic Submission . . i

International Journal of Quantum Chemistry
Volume 63, Number 2, May 20, 1997

            Toshikatsu Koga and   
              Tomomi Tanabe and   
                Ajit J. Thakkar   Radial Limit of Lithium Revisited  . . . 287--290
                    J. V. Ortiz   Partial third-order quasiparticle
                                  theory: an application to the
                                  photoelectron spectrum of $S$-tetrazine  291--299
        Ana Martínez and   
               Alberto Vela and   
              Dennis R. Salahub   Achieving reliability of calculations
                                  for flat potential surfaces in density
                                  functional theory: The case of Al$_4$
                                  and Al$_4^{+1}$  . . . . . . . . . . . . 301--311
           Hans Ågren and   
         Faris Gel'Mukhanov and   
             Christoph Liegener   Band Theory vs. Exciton Theory
                                  Interpretations of X-Ray Spectra of
                                  Oligomers and Polymers . . . . . . . . . 313--332
       Jozef Má\vsik and   
           Ján Urban and   
                 Pavel Mach and   
                   Ivan Huba\vc   Applicability of multireference
                                  many-body perturbation theory to the
                                  Ne$_2^+$ molecule  . . . . . . . . . . . 333--343
                     H. Guo and   
                      J. Paldus   Estimates of the Structure and
                                  Dimerization Energy of Polyacetylene
                                  from Ab Initio Calculations on Finite
                                  Polyenes . . . . . . . . . . . . . . . . 345--360
               Yuanhe Huang and   
               Mayumi Okada and   
              Kenichi Fukui and   
           Kazuyoshi Tanaka and   
                 Hiroo Aoki and   
                   Tokio Yamabe   Mixing of triply degenerated molecular
                                  orbitals in C$_{60}^{2-}$ and
                                  C$_{60}^{3-}$  . . . . . . . . . . . . . 361--366
               Au Chin Tang and   
                 Fu Qiang Huang   Electronic Structure of Icosahedral
                                  Fullerenes . . . . . . . . . . . . . . . 367--371
                   O. Tapia and   
                 V. Moliner and   
               J. Andrés   A quantum electronic theory of chemical
                                  processes --- The inverted energy
                                  profile case: CH$_3^+$ + H$_2$ reaction  373--391
                  H.-Y. Zhu and   
              T. G. Schmalz and   
                    D. J. Klein   Alternant boron nitride cages: A
                                  theoretical study  . . . . . . . . . . . 393--401
                R. Lefebvre and   
                      O. Atabek   Gauges and fluxes in multiphoton
                                  absorption by H$_2^+$  . . . . . . . . . 403--414
         Göran Bergson and   
          Jean-Louis Calais and   
              Jorge Morales and   
                Yngve Öhrn   Vibrational Motion in Isotopomers of the
                                  HeH$^+$ Molecular Ion: An Application of
                                  the Electron Nuclear Dynamics Method . . 415--424
  Péter R. Surján   Charge vs Spin Density Waves in the
                                  Fullerene Polymer  . . . . . . . . . . . 425--435
                  Anna Pohl and   
         Jean-Luc Brédas   Influence of Silicon Atoms on the
                                  $\pi$-Conjugation in Electroluminescent
                                  Polymers . . . . . . . . . . . . . . . . 437--440
         Peter B. Karadakov and   
             Michaela Ellis and   
             Joseph Gerratt and   
            David L. Cooper and   
                 Mario Raimondi   The Electronic Structure of Borabenzene:
                                  Combination of an Aromatic $\pi$-Sextet
                                  and a Reactive $\sigma$-Framework  . . . 441--449
                G. Berthier and   
            M. Defranceschi and   
                  J. Navaza and   
                   G. Tsoucaris   Form Factors Directly Determined from
                                  Momentum Space Hartree--Fock Solutions:
                                  H$_2$ and Li$_2$ . . . . . . . . . . . . 451--457
                  Sylvio Canuto   Electron Correlation Effects on the
                                  Angular Momentum Anisotropies of the
                                  Dipole Polarizabilities of the First-Row
                                  Stable Atomic Anions . . . . . . . . . . 459--463
         Michael S. Deleuze and   
            Lorenz S. Cederbaum   Correlation Effects in the Valence X-Ray
                                  Photoionization Spectra of Ethylene,
                                  Butadiene, and Hexatriene  . . . . . . . 465--481
         Michael S. Deleuze and   
                Barry T. Pickup   The Coupled Perturbed Electron
                                  Propagator in the Two-Particle-Hole and
                                  Extended Two-Particle-Hole Tamm--Dancoff
                                  Approximations . . . . . . . . . . . . . 483--509
       Gerald H. Lushington and   
             Pablo J. Bruna and   
                Friedrich Grein   Electron-spin magnetic moments of the
                                  $^2\Sigma^+$ ions Li$_2^+$, Li$_2^-$,
                                  and Be$_2^+$: an ab initio ROHF study    511--521
             Mariona Sodupe and   
  Vicenç Branchadell and   
              Antonio Oliva and   
                   Juan Bertran   Theoretical study of ScCO$_2^+$  . . . . 523--528
           Zden\vek Slanina and   
              Shyi-Long Lee and   
               Ludwik Adamowicz   C$_{80}$, C$_{86}$, C$_{88}$:
                                  Semiempirical and Ab Initio SCF
                                  Calculations . . . . . . . . . . . . . . 529--535
          Kersti Hermansson and   
                 Michael Probst   Correlation Between Intramolecular Bond
                                  Distances and Stretching Vibrations for
                                  Polar Molecules: An Ab Initio Study  . . 537--546
            Richard D. Harcourt   Valence Bond Studies of the $D_{2h}$
                                  Isomer of $O_4$: An Interim Report . . . 547--555
      Pavel Neogrády and   
        Vladimir Kellö and   
             Miroslav Urban and   
              Andrzej J. Sadlej   Ionization Potentials and Electron
                                  Affinities of Cu, Ag, and Au: Electron
                                  Correlation and Relativistic Effects . . 557--565
                G. Berthier and   
               R. Savinelli and   
                     A. Pullman   Theoretical Study of the Binding of the
                                  Chloride Anion to Water and Alcohols . . 567--574
           Leif A. Eriksson and   
            Olga L. Malkina and   
         Vladimir G. Malkin and   
              Dennis R. Salahub   Investigation of Mössbauer Parameters for
                                  a Set of Iodine Compounds Using
                                  Gradient-Corrected Density Functional
                                  Theory . . . . . . . . . . . . . . . . . 575--583
                 Milan Randi\'c   Resonance in Catacondensed Benzenoid
                                  Hydrocarbons . . . . . . . . . . . . . . 585--600

International Journal of Quantum Chemistry
Volume 63, Number 3, June 5, 1997

             Marcel Nooijen and   
             Rodney J. Bartlett   Analysis of Long-Range Effects in
                                  Many-Body Correlation Approaches for
                                  One-Dimensional Periodic Systems . . . . 601--614
            Edward H. Younk and   
                  A. Barry Kunz   An Ab Initio Investigation of the
                                  Electronic Structure of Lithium Azide
                                  (LiN$_3$), Sodium Azide (NaN$_3$), and
                                  Lead Azide (Pb (N$_3$)$_2$)  . . . . . . 615--621
                        M. Seel   Core-Level Shifts and Their Relation to
                                  Surface Effects and Dimensionality of a
                                  System . . . . . . . . . . . . . . . . . 623--629
                 Janos J. Ladik   Correlation-Corrected Energy Band
                                  (Level) Structures of Low-Dimensional
                                  Systems  . . . . . . . . . . . . . . . . 631--635
           Kazuyoshi Tanaka and   
                 Hiroki Ago and   
               Tokio Yamabe and   
              Kenji Okahara and   
                   Mayumi Okada   Bond Alternation in Carbon Nanotubes
                                  Including $\sigma$-Electrons . . . . . . 637--644
                Peter Fulde and   
              Patrick Unger and   
              Jun-Ichi Igarashi   Spectral Densities of Infinite Systems
                                  with Strong Electron Correlations  . . . 645--653
               Sven Larsson and   
          Lucia Rodriguez-Monge   Conductivity in Polyacetylene. VI.
                                  Semiconductor-Metal Transition of
                                  Alkali-Doped Polymer . . . . . . . . . . 655--665
      Karl-Fredrik Berggren and   
                 Chuan-Kui Wang   Different Orbitals for Different
                                  Electrons in a System of Intersecting
                                  Quantum Wires  . . . . . . . . . . . . . 667--673
          Lawrence J. Dunne and   
            John N. Murrell and   
          Erkki J. Brändas   Off-Diagonal Long-Range Order,
                                  $\eta$-Pairing, and Friedel Oscillations
                                  in High T$_c$ Cuprate Superconductors
                                  and the Ground State of the Extended
                                  Hubbard Model  . . . . . . . . . . . . . 675--684
                   Karl Jug and   
    André M. Schmidt and   
                  Heiko Gerwens   Electrostatic Model Calculations on
                                  Multiple Adsorption at NaCl Surfaces . . 685--693
                    N. H. March   Some Cluster and Condensed-Phase
                                  Properties of Light Elements: B to P . . 695--707
                 I. Flamant and   
                J. Delhalle and   
                  J. G. Fripiat   Numerical Study of the Exchange Effects
                                  in the Valence and Core Energy Bands of
                                  the Metallic Lithium Chain . . . . . . . 709--718
             H. O. Karlsson and   
           G. L. Bendazzoli and   
               O. Goscinski and   
                 S. Evangelisti   Density of States of Alternant Cyclic
                                  Polyenes (CH)N by a Direct Lanczos
                                  Method . . . . . . . . . . . . . . . . . 719--728
            Arvids Stashans and   
                    Sten Lunell   Semiempirical Calculations on WO$_3$ and
                                  M$_x$WO$_3$ Crystals (M $=$ H, Li, Na)   729--735
      Yulia V. Novakovskaya and   
            Nikolai F. Stepanov   The Problem of Small Negatively Ionized
                                  Water Clusters . . . . . . . . . . . . . 737--748
      Lars G. M. Pettersson and   
           Hans Ågren and   
   Britta L. Schürmann and   
            Andreas Lippitz and   
           Wolfgang E. S. Unger   Assembly and Decomposition of Building
                                  Blocks to Analyze Polymer NEXAFS Spectra 749--765
             Leonardo Pardo and   
                Harel Weinstein   On the Structure and Activity of
                                  Membrane Receptors: a Computational
                                  Simulation of Ligand-Triggered
                                  Activation in a Model 5-HT$_{1A}$
                                  Receptor . . . . . . . . . . . . . . . . 767--780
           Marshall G. Cory and   
       Krassimir K. Stavrev and   
              Michael C. Zerner   An Examination of the Electronic
                                  Structure and Spectroscopy of High- and
                                  Low-Spin Model Ferredoxin via Several
                                  SCF and CI Techniques  . . . . . . . . . 781--795
                Leo Klasinc and   
    Ljiljana Pa\vsa-Toli\'c and   
   Dra\vzen Viki\'c-Topi\'c and   
                Jan V. Knop and   
                Sean P. McGlynn   Long-range electronic interactions in
                                  androstanediones . . . . . . . . . . . . 797--803

International Journal of Quantum Chemistry
Volume 63, Number 4, 1997

           Tanja van Mourik and   
             Robert Jan Vos and   
         Joop H. van Lenthe and   
       Frans B. van Duijneveldt   Removal of dependencies from nearly
                                  complete basis sets. Calculations on the
                                  helium dimer . . . . . . . . . . . . . . 805--815
             Jayanta Sarkar and   
             Manas Banerjee and   
              Asok K. Mukherjee   Lucas Sequences and Fibonacci Triads of
                                  Graphs in PMO Calculation on the
                                  Charge-Transfer Bands of a Series of EDA
                                  Complexes: Correlation with Experimental
                                  and AM1 Results  . . . . . . . . . . . . 817--825
             Rafael Almeida and   
              Daniel A. Morales   Exact Solution to a General Quantum
                                  Mechanical Problem with Time-Dependent
                                  Boundary Conditions  . . . . . . . . . . 827--833
            Jacek Karwowski and   
           Oscar N. Ventura and   
          Ma\lgorzata Bancewicz   Density of Levels in Vibrational Spectra
                                  of Molecules . . . . . . . . . . . . . . 835--842
    Sidi Mohamed Mekelleche and   
          Abdellatif Baba-Ahmed   Calculation of the One-Electron
                                  Two-Center Integrals Over Slater-Type
                                  Orbitals by Means of the Ellipsoidal
                                  Coordinates Method . . . . . . . . . . . 843--852
               O. V. Sizova and   
           V. I. Baranovski and   
              N. V. Ivanova and   
                    A. I. Panin   Semiempirical Calculations of Electronic
                                  Spectra of Ru(II) and Ru(III) Compounds
                                  in Restricted Active Space CI
                                  Approximation  . . . . . . . . . . . . . 853--860
             Robert L. Bell and   
            Deni L. Taveras and   
            Thanh N. Truong and   
                    Jack Simons   A Direct Ab Initio Dynamics Study of the
                                  Water-Assisted Tautomerization of
                                  Formamide  . . . . . . . . . . . . . . . 861--874
              Nick Gonzales and   
                    Jack Simons   $^{13}$C carbonyl chemical shielding
                                  tensors: Comparing SCF, MBPT (2), and
                                  DFT predictions to experiment  . . . . . 875--894
                 V. Nolting and   
                 W. S. Verwoerd   Extrapolation of real-space quantum
                                  chemical calculations from finite-size
                                  supercells to the ideal infinite system.
                                  III. Application to two-dimensional
                                  systems  . . . . . . . . . . . . . . . . 895--911

International Journal of Quantum Chemistry
Volume 63, Number 5, 1997

                Frank E. Harris   New Approach to Calculation of the Leaky
                                  Aquifer Function . . . . . . . . . . . . 913--916
            Tapan K. Ghanty and   
                Swapan K. Ghosh   Density Functional Study of the
                                  Relationship Between Energy, Hardness,
                                  and Polarizability of Molecules in
                                  Nonequilibrium Situations  . . . . . . . 917--926
             J. C. Pinheiro and   
          A. B. F. Da Silva and   
                       M. Trsic   Generator Coordinate Hartree--Fock
                                  Method Applied to the Choice of a
                                  Contracted Gaussian Basis for the
                                  Second-Row Atoms . . . . . . . . . . . . 927--934
                H. Ta\cseli and   
                       A. Zafer   Bessel Basis with Applications:
                                  $N$-Dimensional Isotropic Polynomial
                                  Oscillators  . . . . . . . . . . . . . . 935--947
                    H. Ta\cseli   Modified Laguerre Basis for
                                  Hydrogen-like Systems  . . . . . . . . . 949--959
                  Jacob Katriel   Products of Class Sums of the Symmetric
                                  Group: Rules of Partial Elimination  . . 961--979
                 Daren Guan and   
                 Xizhang Yi and   
              Shiliang Ding and   
                    Benhui Yang   Application of the Lie Algebraic
                                  Approach to Diffractionally and
                                  Rotationally Inelastic Molecule-Surface
                                  Scattering . . . . . . . . . . . . . . . 981--989
              D. W. Gilmore and   
            P. M. Kozlowski and   
             D. B. Kinghorn and   
                   L. Adamowicz   Analytic First Derivatives for
                                  Explicitly Correlated, Multicenter,
                                  Gaussian Geminals  . . . . . . . . . . . 991--999
            S. A. Alexander and   
                 R. L. Coldwell   Atomic Wave Function Forms . . . . . . . 1001--1022
         Jeremy N. S. Evans and   
                   C. R. Bowers   Biomolecular NMR Spectroscopy  . . . . . 1023

International Journal of Quantum Chemistry
Volume 63, Number 6, July 5, 1997

      R. López-Boada and   
                    R. Pino and   
            E. V. Ludeña   Explicit Expressions for T$_s[\rho]$ and
                                  E$_x[\rho]$ by Means of Padé Approximants
                                  to Local-Scaling Transformations . . . . 1025
               R. M. Shroll and   
                  W. D. Edwards   Restricted CIS Gradients via CPHF
                                  Equations  . . . . . . . . . . . . . . . 1037
             I. B. Bersuker and   
                M. K. Leong and   
                J. E. Boggs and   
                 R. S. Pearlman   A Method of Combined Quantum Mechanical
                                  (QM)/Molecular Mechanics [MM] Treatment
                                  of Large Polyatomic Systems with Charge
                                  Transfer Between the QM and MM Fragments 1051
                   F. T. Newman   A very accurate grid method for the
                                  solution of Schrödinger equations: The
                                  helium ground state  . . . . . . . . . . 1065--1078
           E. De Prunelé   Power Series with Rational Coefficients
                                  for Two-Electron Atom Energies . . . . . 1079--1089
        A. Derecskei-Kovacs and   
                 D. S. Marynick   Nonempirical Wave Functions for Very
                                  Large Molecules. III. Extension of the
                                  PRDDO/M and PRDDO/M/FCP Method to
                                  Main-Row Elements Ga--Br . . . . . . . . 1091
           V. Sreedhara Rao and   
                  A. K. Chandra   A Study of Bond-Cleavage and
                                  Bond-Formation Processes in Some Simple
                                  Metathesis Reactions . . . . . . . . . . 1099--1106
             N. S. Mosyagin and   
                A. V. Titov and   
                     Z. Latajka   Generalized Relativistic Effective Core
                                  Potential: Gaussian Expansions of
                                  Potentials and Pseudospinors for Atoms
                                  Hg Through Rn  . . . . . . . . . . . . . 1107--1122
            J. Oberbrodhage and   
                 H. Morgner and   
                   O. Tapia and   
              H. O. G. Siegbahn   Molecular Dynamics Simulation of the
                                  Free Surface of Liquid Formamide . . . . 1123--1131
                     C. Enkvist   Strategies and Applications in Quantum
                                  Chemistry: From Molecular Astrophysics
                                  to Molecular Engineering. Edited by Y.
                                  Ellinger and M. Defranceschi . . . . . . 1133
                      Anonymous   Guidelines for Electronic Submission . . xi
                      Anonymous   Volume Table of Contents . . . . . . . . i


International Journal of Quantum Chemistry
Volume 64, Number 1, 1997

                      Anonymous   Introduction . . . . . . . . . . . . . . 1--5
                   A. Holas and   
                    N. H. March   Force Balance Equations in Inhomogeneous
                                  Classical and Quantal Liquids  . . . . . 21--29
                        U. Fano   Evolution of Atomic-Molecular
                                  Eigenchannels  . . . . . . . . . . . . . 31--33
                   Haruo Hosoya   Back-of-envelope derivation of the
                                  analytical formulas of the atomic wave
                                  functions of a $D$-dimensional atom  . . 35--42
Péter R. Surján and   
  C. Pérez Del Valle and   
                      Luis Lain   Third-Order Many-Body Perturbation
                                  Theory for Intermolecular Interactions.
                                  I. Hartree--Fock Level . . . . . . . . . 43--51
                      O. Atabek   Nonadiabatic Effects in Multiphoton
                                  Dissociation Dynamics  . . . . . . . . . 53--61
    Herbert A. Früchtl and   
            Rick A. Kendall and   
         Robert J. Harrison and   
               Kenneth G. Dyall   An implementation of RI--SCF on parallel
                                  computers  . . . . . . . . . . . . . . . 63--69
                   Z.-G. Yi and   
              D. Bek\vsi\'c and   
                    D. A. Micha   Time Evolution of CO Vibrational
                                  Populations During Photodesorption by
                                  Light Pulses . . . . . . . . . . . . . . 71--83
         János Pipek and   
                     Imre Varga   Statistical Electron Densities . . . . . 85--93
                   T. Grabo and   
                 E. K. U. Gross   The Optimized Effective Potential Method
                                  of Density Functional Theory:
                                  Applications to Atomic and Molecular
                                  Systems  . . . . . . . . . . . . . . . . 95--110
                    R. Lefebvre   Adiabaticity and Gauge Transformations
                                  for an Oscillator Coupled to a
                                  Single-Mode Field  . . . . . . . . . . . 111--119
          Lawrence R. Pratt and   
            Gregory J. Tawa and   
             Gerhard Hummer and   
     Angel E. García and   
             Steven A. Corcelli   Boundary Integral Methods for the
                                  Poisson Equation of Continuum Dielectric
                                  Solvation Models . . . . . . . . . . . . 121--141

International Journal of Quantum Chemistry
Volume 64, Number 2, August 5, 1997

            Gregory J. Tawa and   
          Richard L. Martin and   
              Lawrence R. Pratt   Reaction Field Spectral Shifts with
                                  Semiempirical Molecular Orbital Theory   143--155
           Per-Olov Löwdin   Some Aspects on the Development of the
                                  Natural Sciences and Their Importance
                                  for Modern Society and for Our Global
                                  Environment  . . . . . . . . . . . . . . 157--169
                Guan-Zhi Ju and   
                        Ning Ju   On Intra- and Interpair Electron
                                  Correlation in LiF$_2$ . . . . . . . . . 171--174
                 David E. Parry   Ab Initio Propagator Analysis of the
                                  Valence Double-Ionization Spectra of
                                  Propyne  . . . . . . . . . . . . . . . . 175--182
            Maciej Gutowski and   
              Piotr Skurski and   
          Kenneth D. Jordan and   
                    Jack Simons   Energies of Dipole-Bound Anionic States  183--191
                Brett I. Dunlap   Accurate Density-Functional Calculations
                                  on Large Systems . . . . . . . . . . . . 193--203
             Peter Politzer and   
         Jorge M. Seminario and   
           Monica C. Concha and   
Angélica G. Zacariás   Density-Functional Investigation of Some
                                  Decomposition Routes of Methyl Nitrate   205--210
            L. Zülicke and   
                F. Ragnetti and   
                 R. Neumann and   
                      Ch. Zuhrt   Ionized van der Waals Systems: Structure
                                  and Interactions . . . . . . . . . . . . 211--222
                  Miguel Castro   The role of the Jahn--Teller distortions
                                  on the structural, binding, and magnetic
                                  properties of small Fe$_n$ clusters, $n
                                  \leq 7$  . . . . . . . . . . . . . . . . 223--230
           S. Arulmozhiraja and   
                 P. Kolandaivel   Studies of Chemical Hardness and
                                  Chemical Potential on Isomers and
                                  Hardness Profiles of Hydrogen-Bonded
                                  Systems  . . . . . . . . . . . . . . . . 231--242
                 M. S. Miao and   
             P. E. Van Camp and   
            V. E. Van Doren and   
                J. J. Ladik and   
                 J. W. Mintmire   An LDA Calculation of the Conformation
                                  and Electronic Structure of
                                  Polytetrafluoroethylene  . . . . . . . . 243--246
             Tian-Lang Chen and   
              Shen-Xiu Xiao and   
                        Ping Li   Studies on the Electronic Structure and
                                  Chemical Bond of Urea-Nitrate  . . . . . 247--248
       Carlos Kubli-Garfias and   
            Ricardo Vazquez and   
          Jesús Mendieta   Comparative AM1 Study of the Electronic
                                  Structure of Etiocholanes  . . . . . . . 249--254
               Branko S. Jursic   Computation of Some Ionization
                                  Potentials for Second-Row Elements by Ab
                                  Initio and Density Functional Theory
                                  Methods  . . . . . . . . . . . . . . . . 255--261
               Branko S. Jursic   Computation of Geometries and
                                  Frequencies of Singlet and Triplet
                                  Nitromethane with Density Functional
                                  Theory Using Gaussian-Type Orbitals  . . 263--269

International Journal of Quantum Chemistry
Volume 64, Number 3, 1997

     Seán E. McGlynn and   
           Robert J. Livingston   The Distribution of Polynuclear Aromatic
                                  Hydrocarbons Between Aquatic Plants and
                                  Sediments  . . . . . . . . . . . . . . . 271--283
         Matthias Ernzerhof and   
             John P. Perdew and   
                   Kieron Burke   Coupling-Constant Dependence of
                                  Atomization Energies . . . . . . . . . . 285--295
            E. A. Boudreaux and   
                      E. Baxter   QR-SCMEH-MO calculations on lanthanide
                                  systems. IV. The [SmCp*]$_4$ cluster . . 297--300
              Masaki Mitani and   
                Yuriko Aoki and   
                  Akira Imamura   Geometry Optimization of Polymers by the
                                  Elongation Method  . . . . . . . . . . . 301--323
                Yuriko Aoki and   
              Tomofumi Tada and   
                  Akira Imamura   Molecular Orbital Approach to the
                                  Peierls Instability in Polyenes and Its
                                  Application to Model Crystals of
                                  Charge-Transfer Complexes  . . . . . . . 325--336
              Shyi-Long Lee and   
                 Chung-Kung Lee   Heterogeneous Reactions Over Fractal
                                  Surfaces: a Multifractal Scaling
                                  Analysis . . . . . . . . . . . . . . . . 337--350
           Wolfgang Förner   Davydov Solitons in Proteins . . . . . . 351--377
                    Janos Ladik   Outlines of a General Framework of
                                  Cancer Initiation in the Cell  . . . . . 379--385
              B. Bor\vstnik and   
               D. Pumpernik and   
                      D. Lukman   Computer Simulation of DNA Sequential
                                  Correlations . . . . . . . . . . . . . . 387--392

International Journal of Quantum Chemistry
Volume 64, Number 4, September 5, 1997

                 S. G. Christov   Two Approaches to Stochastic Rate Theory 393--401
              Pranab Sarkar and   
            S. P. Bhattacharyya   Tunneling Dynamics of One- and
                                  Two-Dimensional Cubic Oscillators with
                                  Randomly Fluctuating Harmonic Force
                                  Constants: a Numerical Experiment  . . . 403--409
   Marie-Bernadette Lepetit and   
               Lilian Lafon and   
                  Xavier Lafage   Box Orbitals for Extended Systems  . . . 411--420
         Britt Friis-Jensen and   
               Sten Rettrup and   
                    C. R. Sarma   Indexing Scheme for Classes of ${\cal
                                  S}_N$; Partitions of $N$ . . . . . . . . 421--426
              E. I. Proynov and   
                  S. Sirois and   
                  D. R. Salahub   Extension of the LAP Functional to
                                  Include Parallel Spin Correlation  . . . 427--446
               Fujiang Ding and   
                  Liangfu Zhang