Table of contents for issues of International Journal of Quantum Chemistry

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Volume 1, Number ??, 1967
Volume 1S, Number ??, 1967
Volume 1, Number ??, 1967
Volume 1S, Number ??, 1967
Volume 1, Number ??, 1967
Volume 1S, Number ??, 1967
Volume 1, Number ??, 1967
Volume 1S, Number ??, 1967
Volume 1, Number ??, 1967
Volume 2, Number ??, 1968
Volume 2S, Number ??, 1968
Volume 2, Number ??, 1968
Volume 3S, Number ??, 1969
Volume 3, Number ??, 1969
Volume 3S, Number ??, 1969
Volume 3, Number ??, 1969
Volume 3S, Number ??, 1969
Volume 4, Number ??, 1970
Volume 6, Number ??, 1970
Volume 4, Number ??, 1971
Volume 5S, Number ??, 1971
Volume 5, Number ??, 1971
Volume 6S, 1972
Volume 6, Number ??, 1972
Volume 6, 1972
Volume S7, Number ??, 1973
Volume 7, Number ??, 1973
Volume S8, Number ??, 1974
Volume 8, Number ??, 1974
Volume ??, Number ??, 1975
Volume S9, Number ??, 1975
Volume 9, Number ??, 1975
Volume S10, Number ??, 1976
Volume 10, Number ??, 1976
Volume 10, 1976
Volume ??, Number ??, 1977
Volume 12, 1977
Volume 12, Number 4, October, 1977
Volume ??, Number ??, 1978
Volume S13, Number ??, 1979
Volume 15, 1979
Volume 16, Number ??, 1979
Volume ??, Number ??, 1980
Volume 19, Number ??, 1981
Volume 38, Number 6, December, 1990
Volume 39, Number 4, April, 1991
Volume 41, Number 3, February 5, 1992
Volume 41, Number 5, March, 1992
Volume 41, Number 6, March, 1992
Volume 42, Number 4, May 20, 1992
Volume 42, Number 6, June, 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 45, Number 1, 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, 1993
Volume 47, Number 4, 1993
Volume 47, Number 5, 1993
Volume 47, Number 6, 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, 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 (or 5??), 1994
Volume 51, Number 4, 1994
Volume 51, Number 4 (or 5??), 1994
Volume 51, Number 5, 1994
Volume 51, Number 6, 1994
Volume 52, Number 1, September 15, 1994
Volume 52, Number 2, 1994
Volume 52, Number 3, 1994
Volume 52, Number 4, 1994
Volume 52, Number 5, 1994
Volume 52, Number 6, 1994
Volume 53, Number 1, 1995
Volume 53, Number 2, 1995
Volume 53, Number 3, February 5, 1995
Volume 53, Number 4, 1995
Volume 53, Number 5, 1995
Volume 53, Number 6, 1995
Volume 54, Number 1, 1995
Volume 54, Number 2, 1995
Volume 54, Number 3, 1995
Volume 54, Number 4, 1995
Volume 54, Number 5, 1995
Volume 54, Number 6, 1995
Volume 55, Number 1, July 5, 1995
Volume 55, Number 2, 1995
Volume 55, Number 3, 1995
Volume 55, Number 4, 1995
Volume 55, Number 5, 1995
Volume 55, Number 6, 1995
Volume 56, Number 1, 1995
Volume 56, Number 2, 1995
Volume 56, Number 3, 1995
Volume 56, Number 4, 1995
Volume 56, Number 5, 1995
Volume 57, Number 1, 1996
Volume 57, Number 2, 1996
Volume 57, Number 3, 1996
Volume 57, Number 4, 1996
Volume 57, Number 5, March 5, 1996
Volume 57, Number 6, 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, 1996
Volume 60, Number 3, 1996
Volume 60, Number 4, 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, May 15, 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 4--5, 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 2, Number ??, 1975
Volume 17, 1990
Volume 18, 1991
Volume 19, 1992
Volume 20, 1993
Volume 21, 1994
Volume 22, Number ??, 1995
Volume 23, Number ??, 1996
Volume 24, 1990
Volume 25, 1991
Volume 26, 1992
Volume 27, 1993
Volume 29, 1995
Volume 30, Number ??, 1996
Volume 28, 1994


International Journal of Quantum Chemistry
Volume 1, Number ??, 1967

              P. O. Löwdin   Nature of Quantum Chemistry  . . . . . . 1


International Journal of Quantum Chemistry
Volume 1S, Number ??, 1967

                   J. C. Slater   Quantum Physics in America Between the
                                  Wars . . . . . . . . . . . . . . . . . . 1


International Journal of Quantum Chemistry
Volume 1, Number ??, 1967

                   J. C. Slater   The Current State of Solid-State and
                                  Molecular Theory . . . . . . . . . . . . 37


International Journal of Quantum Chemistry
Volume 1S, Number ??, 1967

                  K. H. Johnson   Multiple Scattering (Green's Function)
                                  Model For Polyatomic Molecules II.
                                  Theory . . . . . . . . . . . . . . . . . 361
                 A. C. Wahl and   
                     R. H. Land   The Evaluation of Multicenter Integrals
                                  by Polished Brute Force Techniques. I.
                                  Analysis, Numerical Methods, and
                                  Computational Design of the
                                  Potential-Charge Distribution Scheme . . 375


International Journal of Quantum Chemistry
Volume 1, Number ??, 1967

                R. Lefebvre and   
                  Y. G. Smeyers   Extended Hartree--Fock Calculations For
                                  the Helium Ground State  . . . . . . . . 403


International Journal of Quantum Chemistry
Volume 1S, Number ??, 1967

                   T. M. Wilson   Lower Bounds to Eigenvalues of the
                                  Schrödinger Equation by the Partitioning
                                  Technique  . . . . . . . . . . . . . . . 511


International Journal of Quantum Chemistry
Volume 1, Number ??, 1967

               R. Janoschek and   
                  H. Preuss and   
                   G. Diercksen   Wellenmechanische Absolutrechnungen an
                                  Molekulen und Atomsystemen mit der
                                  SCF-MO-LC(LCGO) Methode XI. Das
                                  Hydroxylanion (OH)$^-$ . . . . . . . . . 649--652


International Journal of Quantum Chemistry
Volume 1S, Number ??, 1967

              P. O. Löwdin   Eigenvalue Problem in A Linearly
                                  Dependent Basis and the Super Secular
                                  Equation . . . . . . . . . . . . . . . . 811


International Journal of Quantum Chemistry
Volume 1, Number ??, 1967

                 P. Lindner and   
                      S. Lunell   On the Choice of Spin Functions in the
                                  AMO Method . . . . . . . . . . . . . . . 841


International Journal of Quantum Chemistry
Volume 2, Number ??, 1968

              H. H. Michels and   
                   F. E. Harris   Valence Configuration Interaction
                                  Calculations For Atomic Scattering . . . 21--27
          Erkki J. Brändas   Scaled AMO Calculations on the Hydrogen
                                  Molecule. II. the $1s {\Sigma} 2p
                                  {\Sigma} {}^1{\Sigma}_u^+$ State . . . . 37


International Journal of Quantum Chemistry
Volume 2S, Number ??, 1968

              P. O. Löwdin   Some Comments on the Treatment of
                                  Symmetry Properties in Perturbation
                                  Theory . . . . . . . . . . . . . . . . . 137
                 P. Lindner and   
              P. O. Löwdin   Upper and Lower Bounds in Second-Order
                                  Perturbation Theory and The Unsöld
                                  Approximation  . . . . . . . . . . . . . 161


International Journal of Quantum Chemistry
Volume 2, Number ??, 1968

               M. T. Marron and   
                    J. H. Weare   A Variation Principle For Energy
                                  Differences Between States of Two
                                  Different Hamiltonians . . . . . . . . . 729
                  A. Pipano and   
                     I. Shavitt   Convergence Studies in Configuration
                                  Interaction Calculations . . . . . . . . 741
               Z. Gershgorn and   
                     I. Shavitt   An Application of Perturbation Theory
                                  Ideas in Configuration Interaction
                                  Calculations . . . . . . . . . . . . . . 751
               O. Goscinski and   
                   Y. Öhrn   Coupling of Equivalent Particles in A
                                  Field of Given Symmetry  . . . . . . . . 845
              P. O. Löwdin   Studies in Perturbation Theory. XIII.
                                  Treatment of Constants of Motion in
                                  Resolvent Method, Partitioning
                                  Technique, and Perturbation Theory . . . 867


International Journal of Quantum Chemistry
Volume 3S, Number ??, 1969

             J. O. Hirschfelder   Coordinates Which Diagonalize the
                                  Kinetic Energy of Relative Motion  . . . 17


International Journal of Quantum Chemistry
Volume 3, Number ??, 1969

                   J. Kouba and   
                   Y. Öhrn   On the Projection of Many-Electron Spin
                                  Eigenstates  . . . . . . . . . . . . . . 513


International Journal of Quantum Chemistry
Volume 3S, Number ??, 1969

          P. O. Löwdin and   
                   O. Goscinski   The Exchange Phenomenon, the Symmetric
                                  Group, and the Spin Degeneracy Problem   533
                E. W. Thulstrup   Assignment of the Lowest Electronic
                                  Transitions in Benzene, C$_6$H$_6$ . . . 641


International Journal of Quantum Chemistry
Volume 3, Number ??, 1969

                  A. Wallis and   
          D. L. S. McElwain and   
                H. O. Pritchard   The Variation Method and the Algebraic
                                  Eigenvalue Problem . . . . . . . . . . . 711
             J. O. Hirschfelder   Formal Rayleigh--Schrödinger Perturbation
                                  Theory For Both Degenerate and
                                  Non-Degenerate Energy States . . . . . . 731


International Journal of Quantum Chemistry
Volume 3S, Number ??, 1969

                   T. M. Wilson   A Study of the Electronic Structure of
                                  the First-Row Transition-Metal Compounds 757
                 A. C. Wahl and   
              P. Bertoncini and   
                  K. Kaiser and   
                        R. Land   BISON: A New Instrument For the
                                  Experimentalist  . . . . . . . . . . . . 499
                J. Thompson and   
                  M. Povich and   
                     B. Musulin   Molecular Screening and Spectroscopic
                                  Constants  . . . . . . . . . . . . . . . 513
                D. W. Smith and   
               E. G. Larson and   
                 R. C. Morrison   On the Interpretative Aspects of
                                  Second-Order Reduced Density Matrices    689
          P. O. Löwdin and   
                      T. K. Lim   Calculation of Lower Bounds to Energy
                                  Eigenvalues by Reduced Density Matrices
                                  and the Representability Problem . . . . 697
                   J. C. Slater   The Self-Consistent Field For Crystals   727 (or 158--??)


International Journal of Quantum Chemistry
Volume 4, Number ??, 1970

            E. Brändas and   
                   O. Goscinski   Critical Point, Singularities, and
                                  Extrapolations in the Helium
                                  Isoelectronic Sequence . . . . . . . . . 571
                     D. C. Jain   A Study of Some Potential Energy
                                  Functions For Diatomic Molecules . . . . 579--586
        P. Jòrgensen and   
                  J. Linderberg   Time-Dependent Hartree--Fock
                                  Calculations in the Pariser--Parr--Pople
                                  Model Applications to Aniline, Azulene
                                  and Pyridine . . . . . . . . . . . . . . 587--602


International Journal of Quantum Chemistry
Volume 6, Number ??, 1970

                   J. C. Slater   Note on the Space Part of Antisymmetric
                                  Wavefunctions  . . . . . . . . . . . . . 561


International Journal of Quantum Chemistry
Volume 4, Number ??, 1971

               J. C. Slater and   
                     J. H. Wood   Statistical Exchange and the Total
                                  Energy of A Crystal  . . . . . . . . . . 3
               E. G. Larson and   
                    D. W. Smith   A Density Matrix Analysis of Slater's
                                  Hyper-Hartree--Fock Method . . . . . . . 87
                   R. K. Nesbet   Electronic Pair Correlation in Atoms and
                                  Molecules  . . . . . . . . . . . . . . . 117
              P. O. Löwdin   Some Properties of Inner Projections . . 231--237
                  A. J. Coleman   Recent Results on Fermion
                                  $N$-Representability . . . . . . . . . . 355
                 J. E. Harriman   A Density Matrix Approach to
                                  Multiconfiguration Calculations  . . . . 363


International Journal of Quantum Chemistry
Volume 5S, Number ??, 1971

               H. P. D. Liu and   
                   G. Verhaegen   Electronic States of NH and OH+  . . . . 103


International Journal of Quantum Chemistry
Volume 5, Number ??, 1971

               O. Goscinski and   
                E. Brändas   Padé Approximants to Physical Properties
                                  Via Inner Projections  . . . . . . . . . 131--156
             R. J. Bartlett and   
             E. J. Brändas   Geometric Sumrule and the Reduced
                                  Partitioning Procedure . . . . . . . . . 151
                     G. Sperber   Analysis of Reduced Density Matrices in
                                  the Coordinate Representation. I.
                                  Definitions and Basic Formulas . . . . . 177
                     G. Sperber   Analysis of Reduced Density Matrices in
                                  the Coordinate Representation. II. the
                                  Structure of Closed-Shell Atoms in the
                                  Restricted Hartree--Fock Approximation   189
                   J. C. Slater   Treatment of Exchange in Atomic,
                                  Molecular, and Solid-State Theory  . . . 403
           D. F. Brailsford and   
                     G. G. Hall   Symmetry Properties of One- and
                                  Two-Electron Molecular Integrals . . . . 657--668
          P. O. Löwdin and   
                   O. Goscinski   Studies in Perturbation Theory. XIV.
                                  Treatment of Constants of Motion,
                                  Degeneracies and Symmetry Properties by
                                  Means of Multidimensional Partitioning   685


International Journal of Quantum Chemistry
Volume 6S, 1972

             Nelson H. F. Beebe   A Note on Space Spanning . . . . . . . . 439--441


International Journal of Quantum Chemistry
Volume 6, Number ??, 1972

                   G. A. Gallup   The $N$-Electron Problem and Matrices
                                  Representing the Symmetric Groups  . . . 761--778
                  G. R. Sperber   The Computation of Density Matrix Values
                                  in Configuration Space . . . . . . . . . 795--797
                     G. Sperber   Analysis of Reduced Density Matrices in
                                  the Coordinate Representation. III.
                                  Electron Density and Correlation in the
                                  Ground States of H$_2$ and The H$_6$
                                  Ring System Within Some Approximations
                                  of the Simple LCAO Type  . . . . . . . . 881
                   G. A. Gallup   Valence-Bond Calculations and Matrix
                                  Elements Between Two Tableau Functions
                                  of Non-Orthogonal Orbitals . . . . . . . 899--910

International Journal of Quantum Chemistry
Volume 6, 1972

         Nelson H. F. Beebe and   
                    Sten Lunell   A Projection Operator Technique for
                                  Orbital Basis Variation  . . . . . . . . 1149--1155


International Journal of Quantum Chemistry
Volume S7, Number ??, 1973

               H. Kashiwagi and   
                      F. Sasaki   A Generalization of the Löwdin
                                  Orthogonalization  . . . . . . . . . . . 515--520


International Journal of Quantum Chemistry
Volume 7, Number ??, 1973

                       M. Elder   Use of Molecular Symmetry in SCF
                                  Calculations . . . . . . . . . . . . . . 75--85
                 A. Graovac and   
            H. J. Monkhorst and   
                    T. Zivkovic   Slater Orbital Molecular Integrals with
                                  Numerical Fourier Transform Methods. I.
                                  (Coplanar) Multicenter Exchange
                                  Integrals over 1s Orbitals . . . . . . . 233--251


International Journal of Quantum Chemistry
Volume S8, Number ??, 1974

                 D. R. Beck and   
               C. A. Nicolaides   The Effect of Electron Correlation on
                                  Atomic Properties  . . . . . . . . . . . 17--28


International Journal of Quantum Chemistry
Volume 8, Number ??, 1974

                R. Caballol and   
                 R. Gallifa and   
          J. M. Carbo Riera and   
                         R. ???   Generalized Open Shell SCF Theory  . . . 373--394
                      F. Sasaki   Matrix Elements in Configuration
                                  Interaction Calculations . . . . . . . . 605--617
              J. Linderberg and   
                       D. Prato   Dynamic Polarizability of Helium: A
                                  Random Phase Approximation Calculation   901--913


International Journal of Quantum Chemistry
Volume ??, Number ??, 1975

                  B. H. Brandow   Formal Theory of Effective
                                  $\pi$-Electron Hamiltonians  . . . . . . ??


International Journal of Quantum Chemistry
Volume S9, Number ??, 1975

             R. J. Bartlett and   
                   D. M. Silver   Some Aspects of Diagrammatic
                                  Perturbation Theory  . . . . . . . . . . 183--198


International Journal of Quantum Chemistry
Volume 9, Number ??, 1975

            E. Brändas and   
             M. Hehenberger and   
                 H. V. McIntosh   Dispersion Relations and Spectral
                                  Densities  . . . . . . . . . . . . . . . 103--117
                P. W. Thulstrup   Smooth Interpolation, Fourier
                                  Transformation, and Two-Center Overlap
                                  Integrals For Numerical Atomic Orbitals  789--795


International Journal of Quantum Chemistry
Volume S10, Number ??, 1976

               H. E. Popkie and   
                  J. J. Kaufman   Molecular Calculations with the MODPOT,
                                  VRDO, and MODPOT/VRDO Procedures I. HF,
                                  F$_2$, HCl, Cl$_2$, Formamide, Pyrrole,
                                  Pyridine, and Nitrobenzene . . . . . . . 47--57


International Journal of Quantum Chemistry
Volume 10, Number ??, 1976

                   H. Kashiwagi   Integral Approximations on the Basis of
                                  Semiorthogonalized Orbitals  . . . . . . 135--141

International Journal of Quantum Chemistry
Volume 10, 1976

             Nelson H. F. Beebe   On the Symmetry of Filled Shells . . . . 1007--1010


International Journal of Quantum Chemistry
Volume ??, Number ??, 1977

               H. E. Popkie and   
                  J. J. Kaufman   Molecular Calculations with the MODPOT,
                                  VRDO and MODPOT/VRDO Procedures. IV.
                                  Boron Hydrides and Carboranes  . . . . . ??


International Journal of Quantum Chemistry
Volume 12, 1977

            Jens Oddershede and   
            Poul J\orgensen and   
             Nelson H. F. Beebe   Determination of Excitation Energies and
                                  Transition Moments in a Second Order
                                  Polarization Propagator Approach.
                                  Application to the $Be$ Atom and the
                                  $CH^+$ Molecule  . . . . . . . . . . . . 655--670

International Journal of Quantum Chemistry
Volume 12, Number 4, October, 1977

         Nelson H. F. Beebe and   
                 Jan Linderberg   Simplifications in the Two-Electron
                                  Integral Array in Molecular Calculations 683--705


International Journal of Quantum Chemistry
Volume ??, Number ??, 1978

               Y. Öhrn and   
                  J. Linderberg   Characteristics of the Consistent Ground
                                  State of the Random Phase of
                                  Approximation  . . . . . . . . . . . . . 1--18


International Journal of Quantum Chemistry
Volume S13, Number ??, 1979

            P. W. Thulstrup and   
                  J. Linderberg   Bounds to Coulomb Interaction Integrals  39--50
                       J. Avery   Transferable Integrals in a Deformation
                                  Density Approach to Crystal Orbital
                                  Calculations. III  . . . . . . . . . . . 403--412
                O. Halkjaer and   
                  J. Linderberg   Potential Curves and Non-Adiabatic
                                  Coupling Matrix Elements for the
                                  O$^+$--Ne system . . . . . . . . . . . . 475--484


International Journal of Quantum Chemistry
Volume 15, 1979

             Nelson H. F. Beebe   Modification of Virtual Orbitals . . . . 589--600


International Journal of Quantum Chemistry
Volume 16, Number ??, 1979

                       J. Avery   Transferable Integrals in a Deformation
                                  Density Approach to Crystal Orbital
                                  Calculations. I  . . . . . . . . . . . . 1265--1277
                       J. Avery   Transferable Integrals in a Deformation
                                  Density Approach to Crystal Orbital
                                  Calculations. II . . . . . . . . . . . . 1279--1299


International Journal of Quantum Chemistry
Volume ??, Number ??, 1980

                       J. Avery   Transferable Integrals in a Deformation
                                  Density Approach to Crystal Orbital
                                  Calculations. IV . . . . . . . . . . . . ??


International Journal of Quantum Chemistry
Volume 19, Number ??, 1981

                  J. Linderberg   Algebraic Reduction of the Real
                                  Symmetric $4 \times 4$ Secular Problem   237--249


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

                   J. Cizek and   
                 F. Vinette and   
                      J. Paldus   Explicit algebraic form of coupled
                                  cluster equations for the PPP model of
                                  benzene with an approximate inclusion of
                                  triexcited clusters  . . . . . . . . . . 831--851


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

      Herbert H. H. Homeier and   
              E. Otto Steinborn   Improved Quadrature Methods for
                                  Three-Center Nuclear Attraction
                                  Integrals with Exponential-Type Basis
                                  Functions  . . . . . . . . . . . . . . . 625--645


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

      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

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

                    H. W. Jones   Löwdin alpha-function, overlap integral,
                                  and computer algebra . . . . . . . . . . 749--754

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

             M. E. Clarkson and   
                H. O. Pritchard   A Laplace transform solution of
                                  Schrödinger's equation using symbolic
                                  algebra  . . . . . . . . . . . . . . . . 829--844


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

      Herbert H. H. Homeier and   
              E. Otto Steinborn   On the Evaluation of Overlap Integrals
                                  with Exponential-type Basis Functions    761--778

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

                     F. Vinette   Quasispin symmetry for the derivation of
                                  coupled cluster equations for the
                                  Hubbard model of benzene . . . . . . . . 1737--1746


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

        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

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

               J. S. Murray and   
            J. M. Seminario and   
               M. C. Concha and   
                    P. Politzer   An Analysis of Molecular Electrostatic
                                  Potentials Obtained by a Local Density
                                  Functional Approach  . . . . . . . . . . 113
                     C.-G. Zhan   Maximum Overlap Symmetry Molecular
                                  Orbital Model  . . . . . . . . . . . . . 123
              W. L. Shelver and   
               H. Rosenberg and   
                  W. H. Shelver   Molecular Conformation of Bilirubin from
                                  Semiempirical Molecular Orbital
                                  Calculations . . . . . . . . . . . . . . 141
                   P. H. Reggio   A Search for Properties Which Produce
                                  Discrimination Between Cannabinoid
                                  Psychoactivity and Analgesic Activity    165
               S. Hariharan and   
                  W. H. Shelver   Conformational Studies of (S)Idazoxan
                                  and (S)Methoxyidazoxan Using am7 and pm3
                                  Semiempirical Molecular Orbital Methods  181
                 I. Alkorta and   
                   H. O. Villar   Quantum Mechanical Parametrization of a
                                  Conformationally Dependent Hydrophobic
                                  Index  . . . . . . . . . . . . . . . . . 203
          N. G. J. Richards and   
             P. B. Williams and   
                     M. S. Tute   Empirical Methods for Computing
                                  Molecular Partition Coefficients: II.
                                  Inclusion of Comformational Flexibility
                                  within Fragment-Based Approaches . . . . 219
          C. Cometta-Morini and   
                     G. H. Loew   Structural and Electronic Requirements
                                  for Binding at the Mu-Opioid Receptor    235
                      P. Du and   
                     G. H. Loew   Role of Axial Ligand in the Electronic
                                  Structure of Model Compound I Complexes  251
                J. J. Perez and   
                 G. H. Loew and   
                   H. O. Villar   Conformational Study of Met-Enkephalin
                                  in Its Zwitterionic Form . . . . . . . . 263
               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
                T. Solmajer and   
                   E. L. Mehler   Modeling Solvent Effects in Molecular
                                  Dynamics Simulations of Proteins . . . . 291
             J. Leszczynski and   
                 R. H. Sullivan   Biuret and Its Sulfur Analogs:
                                  Structures and Energies  . . . . . . . . 301

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
                  K. Jayasuriya   Substituents Effects in Phospha Alkynes:
                                  A Computational Investigation  . . . . . 327
            P. Karafiloglou and   
              E. Sanchez 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
                  R. Kakkar and   
                       V. Walia   Theoretical Study of the Thermal
                                  Unimolecular Rearrangement of
                                  Fluoroethylidenes  . . . . . . . . . . . 363
                M. M. Hamed and   
           R. H. Abu-Eittah and   
                  Z. Mobark and   
                    M. M. Abdou   A Molecular Orbital Treatment of the
                                  Electronic Spectra of Some Tryptamines   379
                  V. Kruglevsky   Electronic Hamiltonian of Diatomic
                                  Molecules in the Basis of Coupled
                                  Momenta Eigenfunctions . . . . . . . . . 393
      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

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

                      Anonymous   Dewar, Michael J. S. . . . . . . . . . . 419
             P. Löwdin and   
                   M. C. Zerner   Introduction to the Paper Symposium on
                                  Semiempirical Methods in Quantum
                                  Chemistry and Solid-State Theory . . . . 421
                 M. J. S. Dewar   The Semiempirical Approach to Chemistry  427
                  Z. Havlas and   
                    S. Nick and   
                        H. Bock   \sc MNDO Calculations as a Valuable Tool
                                  for Structure Evaluation of Contact Ion
                                  Pairs  . . . . . . . . . . . . . . . . . 449--467
                H. S. Rzepa and   
                    W. 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
                A. Hagfeldt and   
                H. Siegbahn and   
            S.-E. Lindquist and   
                      S. Lunell   Semiempirical Calculations of ${\rm
                                  TiO}_2$ (Rutile) Clusters  . . . . . . . 477--495
                     K. Jug and   
                       M. Krack   Consistent Parametrization of
                                  Semiempirical \sc MO Methods . . . . . . 517--531
                T. J. Godin and   
                 J. P. LaFemina   Comparison of \sc MNDO to Tight-Binding,
                                  Total Energy Methods for Surface Atomic
                                  Structure Determination: Aluminum
                                  Phosphide $(110)$  . . . . . . . . . . . 533--542
                 C. G. Wall and   
                E. F. Healy and   
                      M. A. Fox   Peptide Conformational Analysis Using
                                  the TRIPOS Force Field . . . . . . . . . 543
                   C. S. Wu and   
                L. J. Myers and   
                   S. D. Worley   A Semiempirical \sc SCF MO Study of the
                                  Interaction of Odorant Molecules with a
                                  Biological Substrate . . . . . . . . . . 549--563
              M. J. Filatov and   
           I. L. Zilberberg and   
               G. M. Zhidomirov   \sc NDDO/MC: A New Semiempirical \sc SCF
                                  MO Method for Transition Metal Complexes 565--585
                 G. P. Ford and   
                        B. Wang   Prototropic Changes in Cationic
                                  Base-Pair Adducts. I Guanine Protonation 587
                 G. P. Ford and   
                        B. Wang   Prototropic Changes in Cationic
                                  Base-Pair Adducts. II. Guanine
                                  Methylation  . . . . . . . . . . . . . . 605
                F. Bockisch and   
                 D. Liotard and   
                J.-C. Rayez and   
                      B. Duguay   Simulated Annealing to Locate Various
                                  Stationary Points in Semiempirical
                                  Methods  . . . . . . . . . . . . . . . . 619
              A. W. Kanzler and   
                K. F. Freed and   
                 M. G. Sheppard   Spin-Independent Three-Body Effective
                                  Valence-Shell Operators: Application to
                                  Molecular Oxygen . . . . . . . . . . . . 643

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

            M. C. Shivaglal and   
                       S. Singh   Effect of Hydrogen Bonding and
                                  Cooperativity on Stretching Force
                                  Constants of Formamide . . . . . . . . . 679
                L. P. Davis and   
             L. W. Burggraf and   
                   M. S. Gordon   Novel Pentacoordinated Bridged Silicon
                                  Anions . . . . . . . . . . . . . . . . . 691
              O. N. Ventura and   
                    M. L. Cubas   A Semiempirical Study of the Reaction of
                                  the Hemimercaptal of Methylglyoxal and
                                  Glutathione at the Active Center of
                                  Glyoxalase I . . . . . . . . . . . . . . 699
                  D. A. Liotard   Algorithmic Tools in the Study of
                                  Semiempirical Potential Surfaces . . . . 723
        J. D. Da Motta Neto and   
               M. C. Zerner and   
         R. Bicca De Alencastro   On the Implications of the Structure of
                                  3prime-Azido-3prime-deoxythymidine and
                                  Related Compounds to Antiviral Activity  743
              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
                   Y.-L. Lu and   
                      S.-L. Lee   Semiempirical Calculations of Molecular
                                  Polarizabilities and
                                  Hyperpolarizabilities of Polycyclic
                                  Aromatic Compounds . . . . . . . . . . . 773
                    P. M. Lahti   A Semiempirical Investigation of
                                  Interelectronic Exchange Coupling in
                                  Bisected Poly(1,4-phenylene) Polycation
                                  Model Systems  . . . . . . . . . . . . . 785
                   N. Bodor and   
                      L. Prokai   Intermediates of the Borane Reduction of
                                  Some Imidazolidines: An am1 Study  . . . 795
                   W. Thiel and   
                  A. A. Voityuk   Extension of MNDO to $d$ Orbitals:
                                  Parameters and Results for the Halogens  807
                  S. Roszak and   
                    J. Lipinski   The Modified All-Valence INDO Method
                                  with the Inclusion of Spin-Orbit
                                  Coupling . . . . . . . . . . . . . . . . 831
                   M. Braga and   
                     S. Larsson   Calculation of the Long-Range Coupling
                                  Between Electrons in Lone Pairs and
                                  Double Bonds Using Semiempirical and Ab
                                  Initio Methods . . . . . . . . . . . . . 839
                   V. Jahns and   
              S. Kostlmeier and   
                 M. Kotzian and   
                   N. Rosch 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
           J. J. Dannenberg and   
                   E. M. Evleth   A Critical Examination of H-Bonding
                                  Interactions Calculated Using the am1
                                  Molecular Orbital Method . . . . . . . . 869
                    M. Sola and   
                M. Balcells and   
                   M. Duran and   
                  A. Lledos and   
                     J. Bertran   Valence-Bond Calculations on ZnO and HgO
                                  Using Integrals Computed through the
                                  Semiempirical am1 Method . . . . . . . . 887
             V. V. Vasilyev and   
             A. A. Bliznyuk and   
                  A. A. Voityuk   A Combined Quantum Chemical/Molecular
                                  Mechanical Study of Hydrogen-Bonded
                                  Systems  . . . . . . . . . . . . . . . . 897

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
                S. Yamamoto and   
                    M.-A. Ozaki   Broken Symmetry Solutions of the
                                  Two-Dimensional Extended Hubbard Model
                                  and Their Instability Conditions . . . . 949
              A. J. Thakkar and   
                    T. Koga and   
               H. Matsuyama and   
                E. F. Archibong   Constrained Self-Consistent-Field Wave
                                  Functions with Improved Long-Range
                                  Behavior . . . . . . . . . . . . . . . . 985
                      P. F. Zou   A Regional Embedding Method  . . . . . . 997
                 T. L. Chen and   
                      J. Ji and   
                 S. X. Xiao and   
                  T. X. Cai and   
                      G. S. Yan   The Electronic Structure of Keggin Anion
                                  $({\rm PW}_{12}{\rm O}_{40})^{3-}$ and
                                  Catalytic Properties . . . . . . . . . . 1015
              J. Korchowiec and   
               R. F. Nalewajski   Group Electronegativity and Fukui
                                  Function Studies of the Substituent
                                  Effects in Aromatic and Inorganic
                                  Systems  . . . . . . . . . . . . . . . . 1027
                  J. Samuel and   
                      K. D. Sen   Static Polarizabilities for the
                                  Ne-Isoelectronic Series Using
                                  Harbola--Sahni Potential . . . . . . . . 1041
             B. J. Mogensen and   
                     S. Rettrup   Average Virtual Orbitals in
                                  Configuration Interaction Studies with
                                  Application to the Low-Lying Singlet
                                  States of the Carbon Monoxide and
                                  Acetone Molecules  . . . . . . . . . . . 1045
               M. Hargittai and   
                   I. Hargittai   Experimental and Computed Bond Lengths:
                                  The Importance of Their Differences  . . 1057
          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


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

              P.-O. Löwdin   Editorial  . . . . . . . . . . . . . . . 1
                      Y. Li and   
                    X. Dong and   
                         S. 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
         D. Habibollahzadeh and   
               J. S. Murray and   
                M. E. Grice and   
                    P. Politzer   X-NO$_2$ Rotational Energy Barriers:
                                  Local Density Functional Calculations    15
                    H. W. Jones   Benchmark values for two-center Coulomb
                                  integrals over Slater-type orbitals  . . 21--30
                     H. Sellers   The C$^2$-DIIS Convergence Acceleration
                                  Algorithm  . . . . . . . . . . . . . . . 31
                 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
                  B. Hartke and   
               D. A. Gibson and   
                   E. A. Carter   Multiple Time Scale Hartree--Fock
                                  Molecular Dynamics . . . . . . . . . . . 59
                    A. V. Titov   Variational Principle for Transition
                                  Matrix . . . . . . . . . . . . . . . . . 71
           Kleindienst, H.  and   
                      A. Luchow   Hylleraas-CI with Linked Correlation
                                  Terms  . . . . . . . . . . . . . . . . . 87
                 H. Shinoda and   
                  M. Sayama and   
                 M. A. Mori and   
                      H. Kozuka   AM1 Calculation of Hydration to Aldehyde
                                  Group in Nitro-Substituted Benzaldehydes 97
                 D. Brzeska and   
                   S. Olszewski   Closure Property for Free Electrons  . . 105

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

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

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

             M. D. Glossman and   
                   A. Rubio and   
               L. C. Balbas and   
               J. A. Alonso and   
                       Ll Serra   Nonclonal Approximation to the Exchange
                                  and Kinetic Energy Functionals:
                                  Application to Metallic Clusters . . . . 333
               D. M. Bishop and   
                       J. 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
            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
                    C. Deng and   
                   R. Zhang and   
                        D. Feng   Solution of Atomic and Molecular
                                  Schrödinger Equation Described by
                                  Hyperspherical Coordinates . . . . . . . 385
               K. Yoshizawa and   
                     A. Ito and   
                  K. Tanaka and   
                      T. Yamabe   Unrestricted Hartee--Fock Method for
                                  Infinite Systems with Antiferromagnetic
                                  Array: Analysis of Antiferromagnetic
                                  State of trans-Polyacetylene . . . . . . 391
                  J. F. Stanton   Applied Many-Body Methods in
                                  Spectroscopy and Electronic Structure.
                                  Edited by D. Mukherjee . . . . . . . . . 401
                    L. Eriksson   Theoretical and Computational Models for
                                  Organic Chemistry Edited by S. J.
                                  Formosinho, I. G. Csizmadia, and L. G.
                                  Arnaut . . . . . . . . . . . . . . . . . 403
                      Anonymous   Guidelines for Preparing an Electronic
                                  Manuscript . . . . . . . . . . . . . . . 405

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

               R. Moszynski and   
               B. Jeziorski and   
                   K. Szalewicz   Mòller--Plesset Expansion of the
                                  Dispersion Energy in the Ring
                                  Approximation  . . . . . . . . . . . . . 409
           J. Andrés 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
                  A. Luchow and   
                 H. Kleindienst   Atomic Integrals Containing
                                  $r^\lambda_23r^\mu_13r^\nu_12$ with
                                  $\lambda, \mu, \nu > -2$  . . . . . . . . 445
                J. Ischtwan and   
              S. D. Peyerimhoff   General Algebraic Expressions of Totally
                                  Symmetric Potential Functions for AX$_n$
                                  (n = 3,4) Molecules  . . . . . . . . . . 471

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

                J. André   Enrico Clementi: Gradus ad Parnassum . . 507
                E. Clementi and   
                G. Corongiu and   
                  D. Estrin and   
                E. Hollauer and   
                O. G. Stradella   Time Scales and Other Problems in
                                  Linking Simulations of Simple Chemical
                                  Systems to More Complex Ones . . . . . . 511
               H. H. H. Homeier   Some Applications of Nonlinear
                                  Convergence Accelerators . . . . . . . . 545--562
               J. R. Flores and   
                     P. Redondo   Accurate Second-Order Correlation
                                  Energies for Mg and Ar . . . . . . . . . 563
                   J. Avery and   
                F. Antonsen and   
                        I. Shim   4-Currents in Relativistic Quantum
                                  Chemistry  . . . . . . . . . . . . . . . 573
                       R. Broer   On the Use of Corresponding Orbitals for
                                  the Construction of Mutually Orthogonal
                                  Orbital Sets . . . . . . . . . . . . . . 587
                K. Anderson and   
                     B. O. Roos   Multiconfigurational Second-Order
                                  Perturbation Theory: A Test of
                                  Geometries and Binding Energies  . . . . 591
                L. De Windt and   
            M. Defranceschi and   
                    J. Delhalle   Variation-Iteration Method in Momentum
                                  Space: Determination of Hartree--Fock
                                  Atomic Orbitals  . . . . . . . . . . . . 609
                 P. Fischer and   
                M. Defranceschi   Looking at Atomic Orbitals through
                                  Fourier and Wavelet Transforms . . . . . 619
               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
               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
                   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
                   S. Vogel and   
              T. H. Fischer and   
                  J. Hutter and   
                    H. P. Luthi   Third-Order Methods for Molecular
                                  Geometry Optimizations . . . . . . . . . 679
                   M. Kasha and   
          D. Parthenopoulos and   
                   B. Dellinger   Challenges to Computational Quantum
                                  Chemistry from Contemporary Advances in
                                  Polyatomic Molecular Electronic
                                  Spectroscopy . . . . . . . . . . . . . . 689
   M. C. Bacchus-Montabonel and   
                     K. Amezian   Theoretical Treatment of Electron
                                  Capture Processes for Closed- and
                                  Open-Shell Systems . . . . . . . . . . . 709
               D. H. Mosley and   
                   B. T. Pickup   Electron Attachment to Homonuclear
                                  Diatomic Molecules . . . . . . . . . . . 719
                 D. Mathieu and   
            M. Defranceschi and   
                    J. Delhalle   Ab Initio Study of the Influence of
                                  Aggregation on the Infrared Spectrum of
                                  Acetonitrile . . . . . . . . . . . . . . 735
                  K. Hermansson   Redshifts and Blueshifts of OH
                                  Vibrations . . . . . . . . . . . . . . . 747


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

               B. Champagne and   
               D. H. Mosley and   
              J. G. Fripiat and   
             J. M. André   Ab Initio Determination of
                                  Polarizabilities per Subunit in
                                  Polymeric Systems Using the Polarization
                                  Propagator: Application to Model
                                  Hydrogen Chains  . . . . . . . . . . . . 1
                   J. O. Morley   Nonlinear Optical Properties of Organic
                                  Molecules. XII. Calculations of the
                                  Hyperpolarizabilities of Donor-Acceptor
                                  Polyynes . . . . . . . . . . . . . . . . 19
                  F. Hedman and   
                   A. Laaksonen   Data Parallel Large-Scale Molecular
                                  Dynamics for Liquids . . . . . . . . . . 27
               M. Mareschal and   
               E. Kestemont and   
                  M. M. Mansour   The Molecular Simulation Approach to
                                  Complex Hydrodynamics  . . . . . . . . . 39
              J. V. Acrivos and   
                   O. Stradella   SCF Wave Functions for (CuO$_2$)$_n$
                                  Lamella in Crystal Field of
                                  TprimesbondNd$_2$CuO$_4$ . . . . . . . . 55
                 A. 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
                  J. Hutter and   
                    H. P. Luthi   The Structure of $n$-Fold Negatively
                                  Charged C$_{60}$ $(n = 1,2,\ldots{},6)$  81
                  C. Bureau and   
            M. Defranceschi and   
                    J. 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
                 Ph. Lambin and   
                       P. Senet   Ewald Summation of Multipolar
                                  Interactions at an Arbitrary Order on a
                                  Two-Dimensional Lattice  . . . . . . . . 101--107
                       I. Panas   On the Solid State of Hydrogen Fluoride:
                                  A Self-Consistent Crystal Field Study    109
          M. N. Glukhovtsev and   
          P. Von Rague Schleyer   The N$_4$ Molecule Has an Open-Chain
                                  Triplet C$_2$h Structure . . . . . . . . 119
                    G. Dive and   
                    D. Dehareng   Polarization Correction of the
                                  Electrostatic Potential for Aromatic
                                  Compounds: Study of the Nucleophilic
                                  Attack . . . . . . . . . . . . . . . . . 127
                  A. Korkin and   
             M. Glukhovtsev and   
          P. Von Rague 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
                    I. Shim and   
                K. A. Gingerich   Electronic States and Nature of Bonding
                                  in the Molecule YN by All-Electron Ab
                                  Initio CASSCF Calculations . . . . . . . 145
                  K. Mandix and   
                 A. Colding and   
                  K. Elming and   
                 L. Sunesen and   
                        L. Shim   Ab Initio Investigation of
                                  Phloroglucinol . . . . . . . . . . . . . 159
                M. Fontaine and   
                J. Delhalle and   
            M. Defranceschi and   
                 G. Lecayon and   
                     J. Boissel   Preliminary Theoretical Study of
                                  Perfluorodimethyl Ether and Its
                                  Protonated Form  . . . . . . . . . . . . 171
               A. G. Michel and   
                  Y. Trudel and   
                        C. 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
             T. G. Gantchev and   
                 F. Beaudry and   
            J. E. Van Lierg and   
                   A. G. Michel   Semi-empirical Molecular Orbital Studies
                                  of Porphine and Phthalocyanine
                                  Derivatives, to Simulate Their
                                  Intermolecular Interactions  . . . . . . 191
                   C. Culot and   
                    M. Dory and   
                  F. Durant and   
              D. P. Vercauteren   Theoretical Evaluation of Atomic Charges
                                  to be Integrated into Conformational
                                  Analyses of Neutral Lipids . . . . . . . 211

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

                   A. Arnau and   
                   E. Silla and   
                       I. Tunon   Ab Initio Rotational Constants of
                                  Interstellar Species: Cyanoacetylene
                                  Hydrogenated Derivatives . . . . . . . . 231
                    J. Kong and   
                      J.-M. Yan   The Effects of Atomic Multipole Moments
                                  Obtained by the Potential-Derived Method
                                  on Hydrogen Bonding  . . . . . . . . . . 239
                     P. Palting   Harmonic Oscillator Tensors. II. Angular
                                  Momentum Expressions of Matrix Elements
                                  of Vibrational Operators . . . . . . . . 257
             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
                S. 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
                      H. Taseli   Accurate Computation of the Energy
                                  Spectrum for Potentials with Multiminima 319

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

             E. J. Brändas   Resonances and Microscopic
                                  Irreversibility: An Introduction . . . . 339
                  U. Peskin and   
                    N. Moiseyev   The Complex Coordinate Scattering Theory
                                  and Its Application to the Study of the
                                  Surface Asymmetry Effect in Helium
                                  Diffraction from Copper  . . . . . . . . 343
                   A. Saenz and   
                 W. Weyrich and   
                    P. Froelich   A Configuration-Interaction-Oriented
                                  Implementation of the Complex Coordinate
                                  Method . . . . . . . . . . . . . . . . . 365
                   N. Andersson   A Multiple-Transient-Point WKB
                                  Investigation of Complex Energy
                                  Resonances . . . . . . . . . . . . . . . 375
                   H. 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
                 J. Kumicak and   
                E. Brändas   Complex Scaling and Lyapunov Converters  391
              P. B. Kurasov and   
                 N. Elander and   
                      B. Pavlov   Resonances and Irreversibility for
                                  Schrödinger Evolution . . . . . . . . . . 401
              P. B. Kurasov and   
                     N. Elander   Complex Scaling and Self-Adjoint
                                  Dilations  . . . . . . . . . . . . . . . 415
         E. J. Brändas and   
                 I. E. Antoniou   On the Positivity Condition in the
                                  Nonunitary Transformation Theory of
                                  Irreversibility  . . . . . . . . . . . . 419
                I. Antoniou and   
                      S. Tasaki   Generalized Spectral Decompositions of
                                  Mixing Dynamical Systems . . . . . . . . 425
                 P. Banacky and   
                      M. Svrcek   Dissipative and Coherent Dynamics
                                  Induced by a Nonadiabatic
                                  Electron-Phonon Coupling: Aspects of
                                  Superconductivity  . . . . . . . . . . . 475
   C. Chatzidimitriou-Dreismann   Protonic Delocalization and Quantum
                                  Correlations in the H-Bond Dynamics of
                                  G--C and $\kappa-\pi$ DNA Base Pairs . . 483
             E. J. Brändas   Some Comments on H-Bond Dynamics in DNA
                                  Base Pairs . . . . . . . . . . . . . . . 499
              P.-O. Löwdin   On Some Properties of General Linear
                                  Operators  . . . . . . . . . . . . . . . 505

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
            A. K. Mukherjee and   
                      D. K. Das   Graph Factorization: A New Mode of
                                  Application of Vertex-Alternation Scheme 519
                  F. E. Penotti   The Optimized-Basis-Set
                                  Multiconfiguration Spin-Coupled Method
                                  for the Ab Initio Calculation of Atomic
                                  and Molecular Electronic Wave Functions  535
             V. O. Cheranovskii   Electron Structure of a High-Spin
                                  Hydrocarbon Polyallyl: Hubbard
                                  Approximation with a Strong Electron
                                  Repulsion  . . . . . . . . . . . . . . . 577
                 R. C. Morrison   The Non-$N$-Representability of the
                                  Colle--Salvetti Second-Order Reduced
                                  Density Matrix . . . . . . . . . . . . . 583

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

           P. Cassam-Chenai and   
                 G. S. Chandler   Spin-Unrestricted Calculations in
                                  Quantum Chemistry  . . . . . . . . . . . 593
                 E. Ley-Koo and   
               S. Mateos-Cortes   The Hydrogen Atom in a Semi-Infinite
                                  Space Limited by a Hyperboloidal
                                  Boundary . . . . . . . . . . . . . . . . 609
                  J. Sadlej and   
                  W. D. Edwards   A Study of the Weak Interactions in
                                  SCO/He and SCO/N$_2$ Systems . . . . . . 623
                 D. Bonchev and   
                 L. B. Kier and   
                    O. Mekenyan   Self-Returning Walks and Fractional
                                  Electronic Charges of Atoms in Molecules 635
                    A. Melo and   
              J. A. N. F. Gomes   Theoretical Study of Ionization
                                  Potentials in Monosubstituted Benzenes   651
                       P. Kumar   The Theory of Critical Phenomena: An
                                  Introduction to the Renormalization
                                  Group. by J. J. Binney, N. J. Dowrickm,
                                  A. J. Fisher, and M. E. J. Newman  . . . 671

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
                    T. Koga and   
                   Y. Kasai and   
                  A. J. Thakkar   Accurate Algebraic Densities and
                                  Intracules for Heliumlike Ions . . . . . 689
               R. R. Monaco and   
                        M. Zhao   Computational Studies of Peripheral Ring
                                  Twisting in Meso-$N$-Methyl
                                  Pyridyl-Substituted Porphyrins . . . . . 701
                D. Dehareng and   
                    G. Dive and   
                  J. M. Ghuysen   Analytical Calculation of the
                                  Electrostatic Interaction Energy within
                                  the CNDO Framework . . . . . . . . . . . 711
           A. K. Theophilou and   
                    N. H. March   Optimally Convergent Determinantal
                                  Expansion of Many-Electron Wave
                                  Functions  . . . . . . . . . . . . . . . 735
                       P. Kumar   \em Quantum Field Theory and Critical
                                  Phenomena, by J. Zinn-Justin . . . . . . 745
                H. J. Monkhorst   \em Chemical Graph Theory: Reactivity
                                  and Kinetics, Vol. 2, Edited by D.
                                  Bonchev and D. H. Rouvray  . . . . . . . 747


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

              P.-O. Löwdin   Editorial  . . . . . . . . . . . . . . . 1
                 M. Nooijen and   
                 J. G. Snijders   Diagrammatic Analysis and Application of
                                  the Coupled Cluster Response Approach to
                                  Ground-State Expectation Values  . . . . 3
             J. W. Boughton and   
                       P. Pulay   The Tautomers of Uracil: A Local
                                  Correlation Treatment  . . . . . . . . . 49
                 T. Shinoda and   
                   N. Shima and   
                     M. 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
                   J.-L. Calais   \em Density-Functional Theory of Atoms
                                  and Molecules, by R. G. Parr and W. Yang 101

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

               M. R. Chacon and   
                   M. C. Zerner   Perturbation-Variational Methods
                                  Revisited  . . . . . . . . . . . . . . . 103
               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
               D. M. Bishop and   
                       J. Pipin   Dipole, Quadrupole, Octupole, and
                                  Dipole-Dipole-Quadrupole
                                  Polarizabilities and Second
                                  Hyperpolarizabilities at Real and
                                  Imaginary Frequencies for Helium in the
                                  2$^3$ 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
              A. Fortunelli and   
                    O. Salvetti   A Numerical Integration Scheme for the
                                  Evaluation of Correlation Energy
                                  Functionals  . . . . . . . . . . . . . . 135
                       K. Pecul   Decomposition and Interpretation of the
                                  SCF Interaction and Deformation Energies
                                  by the Modified Pauli Blockade Method    145
            Y. Yu. Dmitriev and   
         A. O. Mitrushenkov and   
             M. P. Fulscher and   
                     B. O. Roos   A Mutually Consistent Procedure for
                                  Excitation Energies and Transition
                                  Densities Based on the Extended
                                  Brillouin's Theorem  . . . . . . . . . . 155
                  K. Hermansson   Erratum: Redshifts and Blueshifts of OH
                                  Vibrations . . . . . . . . . . . . . . . 175

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

              I. Sebasdiyar and   
                K. Iyakutti and   
                   M. Mahendran   Effect of Positive Background on the
                                  Ground-State Energy of a Wigner Lattice  177
                C. Kadolkar and   
                C. R. Sarma and   
                    D. K. Ghosh   A Scheme for Representation Matrices of
                                  a Permutation Group Using Spin-Paired
                                  Functions  . . . . . . . . . . . . . . . 185
         R. Martin Parrondo and   
            P. Karafiloglou and   
              E. Sanchez Marcos   Examination of the Hund Rule in
                                  Closed-Shell Systems: Investigation of
                                  Spin Correlation Effects . . . . . . . . 191
                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
              R. Montagnani and   
                    O. Salvetti   Computation of Many-Center Exchange
                                  Integrals over Slater Orbitals up to 4d
                                  by Means of Optimized Gaussian
                                  Expansions . . . . . . . . . . . . . . . 225
                  C. Aleman and   
                    J. J. Perez   Helical Region of the Potential Energy
                                  Surface of alpha-Aminoisobutyric Acid: A
                                  Theoretical Study  . . . . . . . . . . . 231
                      A. Strich   \em Quanta: a Handbook of Concepts,
                                  Second Edition, by P. W. Atkins  . . . . 239

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

                     J. Katriel   Products of Class-Sums of the Symmetric
                                  Group: Generalizing the Recurrence
                                  Relations  . . . . . . . . . . . . . . . 243
                     P. 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
                 J. Mestres and   
                       M. Duran   Intrinsic Reaction Coordinate of
                                  Perturbed Potential Energy Surfaces:
                                  Construction of Perturbed Energy
                                  Profiles . . . . . . . . . . . . . . . . 307
               J. Planelles and   
          C. M. Zicovich-Wilson   A Simple Proof for the Formula to Get
                                  Symmetrized Powers of Group
                                  Representations  . . . . . . . . . . . . 319

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

                  K. Tanaka and   
                  A. Takata and   
                   M. Okada and   
                      T. Yamabe   Electronic-Phase of the Hartree--Fock
                                  Solution of the Infinite One-Dimensional
                                  System: Structural Change in an
                                  Arbitrarily Doped Polyacetylene Chain    325
             F. A. Giaturco and   
                 E. Buonomo and   
                E. Semprini and   
                 F. Stefani and   
                       A. Palma   Ab Initio Potential Energy Function for
                                  the Dynamics of the Fluoronium Ion . . . 335
            F. A. Gianturco and   
                 E. Buonomo and   
                       S. Serna   Selective Dynamic Energy Transfers in
                                  Proton Collisions with Hydrogen Fluoride 375
                    X. Wang and   
                        Z. Peng   Binding Regions in Polyatomic Molecules  393

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

                M. A. Nunez and   
                G. B. Izquierdo   Accurate Computation of Eigenfunctions
                                  for Schrödinger Operators in One
                                  Dimension  . . . . . . . . . . . . . . . 405
                G. A. Aucar and   
                  J. Oddershede   Relativistic Theory for Indirect Nuclear
                                  Spin-Spin Couplings within the
                                  Polarization Propagator Approach . . . . 425
              A. K. Chandra and   
                      V. S. Rao   Temperature Dependence of Hydrogen
                                  Transfer Reactions Via Tunneling at Low
                                  Temperatures . . . . . . . . . . . . . . 437
                 K. Maekawa and   
                     A. Imamura   Electronic Structures around the Local
                                  Defects in All-trans-Polyacetylene: An
                                  Analysis by the Cluster-Series Model . . 449
János G. Ángyán   Rayleigh--Schrödinger Perturbation Theory
                                  for Nonlinear Schrödinger Equations with
                                  Linear Perturbation  . . . . . . . . . . 469


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

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

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

                  R. Brinck and   
               J. S. Murray and   
                    P. 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
                    M. Sana and   
                       G. 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
                 E. S. Kryachko   On the Car--Parrinello Computational
                                  Scheme: Rigouous Treatment . . . . . . . 109
                 J. Katriel and   
                      R. Pauncz   Eigenvalues of Single-Cycle Class-Sums
                                  in the Symmetric Group II  . . . . . . . 125
                      I. Laszlo   Stable Electronic Energy Level in the
                                  Presence of Off-Diagonal Disorder  . . . 135
                  J. R. Klauder   Quantum Field Theory: A Modern
                                  Introduction. By Michio Kaku . . . . . . 147

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

                     J. Maranon   Nonlinear Roothaan's Equations . . . . . 151
               B. Jeziorski and   
                   R. Moszynski   Explicitly Connected Expansion for the
                                  Average Value of an Observable in the
                                  Coupled-Cluster Theory . . . . . . . . . 161
                    L. Fritsche   A First-Principles Approach to
                                  High-T$_c$ Superconductivity I. A
                                  Consistent One-Electron Theory of the
                                  $N$-Electron Problem . . . . . . . . . . 185
                    L. Fritsche   A First-Principles Approach to
                                  High-T$_c$ Superconductivity II. The
                                  Superconducting Ground State . . . . . . 210
                      J. Simons   Finding Transition States When
                                  Second-Order Jahn--Teller Instability
                                  Occurs . . . . . . . . . . . . . . . . . 211

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

                A. C. Pavao and   
                 J. S. Craw and   
            M. A. C. Nascimento   Ground and First Excited States of
                                  Fractionally Charged Sodium Atoms  . . . 219
              P.-O. Löwdin   Some Remarks on the Resemblance Theorems
                                  Associated with Various
                                  Orthonormalization Procedures  . . . . . 225
                C. G. Mohan and   
                   A. Kumar and   
                   P. C. Mishra   Electric-Field Mapping of Some Anions
                                  and Cations of Adenine and Guanine . . . 233
             H. Kleindienst and   
                      A. Luchow   Multiplication Theorems for Orthogonal
                                  Polynomials  . . . . . . . . . . . . . . 239
                       M.-D. Su   Perturbation Theory to Determine the
                                  Stable Isomer of Triatomic Linear
                                  Molecules  . . . . . . . . . . . . . . . 249
              A. Fortunelli and   
                    O. Salvetti   Recurrence Relations for the Evaluation
                                  of Electron Repulsion Integrals over
                                  Spherical Gaussian Functions . . . . . . 257
              R. E. Siregar and   
                     M. O. Tjia   The Low-Lying Excitation Energies of
                                  Polyenes Investigated with a
                                  Chain-Length-Dependent Screened
                                  Potential  . . . . . . . . . . . . . . . 267

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

                 A. Goursot and   
                    F. Mele and   
                   N. Russo and   
              D. R. Salahub and   
                     M. Toscano   Geometrical, Spectroscopic, and Magnetic
                                  Properties of an Oxygen Atom Adsorbed on
                                  the Ni(100) Surface  . . . . . . . . . . 277
                     C. Mei and   
            K. E. Edgecombe and   
           V. H. Smith, Jr. and   
               A. Heilingbruner   Topological Analysis of the Charge
                                  Density of Solids: bcc Sodiuum and
                                  Lithium  . . . . . . . . . . . . . . . . 287
               A. M. Koster and   
                         K. Jug   Multipole Moment Analysis for Hydrides,
                                  Fluorides, and Lithium Compounds of
                                  First- and Second-Row Elements . . . . . 295
                   J. Rusho and   
                 J. Nichols and   
                      J. Simons   Second-Order Jahn--Teller Instability
                                  and the Activation Energy for ${\rm
                                  Al}^+(^1S) + {\rm H}_2 \rightarrow {\rm
                                  AlH}^+(^2\Sigma^+) + {\rm H}$  . . . . . 309--317
                    W. Koch and   
           M. Eckert-Maksic and   
                   Z. B. Maksic   Fluorination Effect on the Structural
                                  Properties in Benzocyclobutenes and
                                  Benzocyclobutadienes . . . . . . . . . . 319
                       I. Kanev   Electronic Structure and
                                  Hyperpolarizability of some Conjugated
                                  Molecules in Excited States  . . . . . . 333

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

              A. B. Pierini and   
                J. S. Duca, Jr.   Semiempirical Evaluation for Proton
                                  Affinities of Phosphorus Compounds . . . 343
                 J. K. Park and   
                         H. Sun   Valence Electronic States of NH$^2$$^+$
                                  and PH$^2$+ Dications  . . . . . . . . . 355
           P. L. Goodfriend and   
                 S. I. Tsonchev   Molecular Calculations Using
                                  Space-Restricted Basis Functions . . . . 367
                 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


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

                 D. C. Fang and   
                       X.-Y. Fu   Ab Initio Studies on the IRC and Rate
                                  Constant of the Reaction Between
                                  Acetylene and the Hydrogen Atom  . . . . 3
                   R. Lopez and   
                     G. Ramirez   Calculation of Two-Center Exchange
                                  Integrals with STOs Using Möbius
                                  Transformations  . . . . . . . . . . . . 11
                R. A. Firestone   Least-Motion Stepwise [$2 + 2$] Ketene
                                  Cycloaddition Pathways Predict the More
                                  Hindered cis-Cycloadducts  . . . . . . . 21
                   I. L. Cooper   On the Relation Between the Kratzer
                                  Molecular Potential and a Set of
                                  Displaced Morse Oscillator Potentials    25
                  M. Strnad and   
                       R. Ponec   Novel Approach to Molecular Similarity:
                                  Second-Order Similarity Indices from
                                  Geminal Expansion of Pair Densities  . . 35
                 M. J. Ten Hoor   Three Stages of Optimization and Simple
                                  Correlated Wave Functions  . . . . . . . 45

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
                    H. Zhao and   
                      J. Li and   
                      S. Hu and   
                       J. Zhang   Applications of the Molecular Orbital
                                  Graph Theory: A Topological Method to
                                  Calculate $\alpha_N$-K Based on
                                  $\alpha_{N}$ . . . . . . . . . . . . . . 81
                  I. Gutman and   
                  S.-L. Lee and   
                  Y.-L. Luo and   
                      Y.-N. Yeh   Net Signs of Molecular Graphs:
                                  Dependence of Molecular Structure  . . . 87
                A. Hagfeldt and   
                  S. Lunell and   
              H. O. G. Siegbahn   Energy Levels of Small Titanium Oxide
                                  Clusters Obtained from SCF Calculations  97
                  R. M. Minyaev   Reaction Path as a Gradient Line on a
                                  Potential Energy Surface . . . . . . . . 105

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

               M. C. Zerner and   
              P.-O. Löwdin   Introduction to a Paper Symposium on
                                  ``The Role of Quantum Chemistry as a
                                  Foundation for the Principles of
                                  Chemistry''  . . . . . . . . . . . . . . 129
                      Anonymous   Robert G. Parr . . . . . . . . . . . . . 131
                      Anonymous   Biographical Information for Robert G.
                                  Parr . . . . . . . . . . . . . . . . . . 133
                     R. G. Parr   Publication List . . . . . . . . . . . . 135
                     R. Pariser   Bob Parr, Teacher, Collaborator, Friend:
                                  A Personal View  . . . . . . . . . . . . 145
                    J. Wang and   
               V. H. Smith, Jr.   Electron-Pair Distributions and Chemical
                                  Bonding  . . . . . . . . . . . . . . . . 147
                   J. Garza and   
                      J. Robles   Local Hardness Revisited: Definition and
                                  the Spin-Polarized Kohn--Sham
                                  Formulation of Density Functional Theory 159
             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
                     C. Wulfman   On the Space of Eigenvectors of
                                  Molecular Quantum Mechanics  . . . . . . 185
                     K. Jug and   
                M. Matuschewski   Classification of Substituents by Sigma
                                  and Pi Electron Energy Separation  . . . 197
               D. S. Warren and   
                   B. M. Gimarc   Maximum Hardness in P$_6$ Isomers  . . . 207
                M. Randi\'c and   
                         X. Guo   Generalized Bond Orders  . . . . . . . . 215
                    S. K. Ghosh   Electronegativity, Hardness, and a
                                  Semiempirical Density Functional Theory
                                  of Chemical Binding  . . . . . . . . . . 239
                    L. C. Allen   Chemistry and Electronegativity  . . . . 253
               H. Nakatsuji and   
                       T. Nakao   Theoretical Study on Metal NMR Chemical
                                  Shifts: Germanium Compounds  . . . . . . 279
                  A. Soirat and   
                  M. Flocco and   
                       L. Massa   Approximately $N$-Representable Density
                                  Functional Density Matrices  . . . . . . 291
                 R. F. W. Bader   Why Define Atoms in Real Space?  . . . . 299
                J. Kneisler and   
                        Z. Zhou   Substituent Effects on Chemical Hardness 309
                    N. H. March   Building Blocks for Electron Density in
                                  Free Molecules and in Condensed Matter
                                  Phases . . . . . . . . . . . . . . . . . 321

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

                   L.-M. Li and   
                     G.-Y. Hong   Study of Improving the Accuracy of the
                                  Total Energy Calculated by the DV-Xalpha
                                  Method . . . . . . . . . . . . . . . . . 343
                        A. Nagy   Spin Virial Theorem in the Density
                                  Functional Theory  . . . . . . . . . . . 353
                   A. Mitra and   
                 J. F. Capitani   A PM3 Study of the Critical Distance
                                  Factor in the Activation/Cyclization of
                                  Selected Neocarzinostatin Analogs  . . . 363
             S. M. Cybulski and   
                   D. M. Bishop   Theory of Relaxed Density Matrices:
                                  Application to Second-Order Response
                                  Properties . . . . . . . . . . . . . . . 371
           M. Eckert-Maksic and   
               Z. B. Maksic and   
                  M. Klessinger   Protonation of Fused Aromatic Systems:
                                  Ab Initio Study of Some Model Wheland
                                  Intermediates  . . . . . . . . . . . . . 383
          I. H. Shrivastava and   
                    S. R. Gadre   Molecular Electrostatic Charge Models: A
                                  Topographical Approach . . . . . . . . . 397
             S. S. Xantheas and   
                  K. Reudenberg   Potential Energy Surfaces of Carbon
                                  Dioxide  . . . . . . . . . . . . . . . . 409
                  G. Del Re and   
                      A. Peluso   Chemical Effects and Surface Properties:
                                  The Nature of an Absorbed Complex  . . . 429
           L. J. Bartolotti and   
                   L. Ortiz and   
                         Q. Xie   Quadrupole and Octupole Cauchy Moments
                                  of the Atoms Through Argon . . . . . . . 449
                  J. Cioslowski   Electronic Structure of the
                                  Benzene-Tetracyanoethylene Complex: A
                                  Synthesis of Molecular Orbital and
                                  Density Functional Descriptions  . . . . 463
                  J. Rychlewski   On the Use of Explicitly Correlated
                                  Functions in Variational Computations
                                  for Small Molecules  . . . . . . . . . . 477
              P. Pendergast and   
                 J. M. Heck and   
                    E. F. Hayes   A Comparative Basis-Set Study of NeH$^+$
                                  Using Coupled-Cluster Techniques . . . . 495--509
                    C. Sosa and   
                  J. Andelm and   
                     C. Lee and   
                J. F. Blake and   
                  B. L. Chenard   Electronic Structure Calculations of
                                  1,3-Dipolar Cycloadditions Using Density
                                  Functional and Hartree--Fock Methods . . 511
                     C. Lee and   
                    X. Long and   
               I. Carpenter and   
               S. Smithline and   
                  G. Fitzgerald   Applications of Molecular Dynamics
                                  Simulations Coupled with Harris
                                  Functional Approximation to Argon  . . . 527
                    M. Levy and   
                   J. P. Perdew   Density Functionals for Exchange and
                                  Correlation Energies: Exact Conditions
                                  and Comparison of Approximations . . . . 539
                  P. Fuentealba   A Correlation-Energy Functional from a
                                  Correlation-Factor Model . . . . . . . . 549

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

               S. A. Perera and   
            D. E. Bernholdt and   
                 R. J. Bartlett   Localized Hartree Product Orbitals in
                                  Correlated Studies of Molecules  . . . . 559
               J. S. Murray and   
            J. M. Seminario and   
                    P. Politzer   Does Antiaromaticity Imply Net
                                  Destabilization? . . . . . . . . . . . . 575
                 A. B. Anderson   Electron Density Distribution Functions
                                  and the ASED-Mo Theory . . . . . . . . . 581
                   S. M. Valone   A Dimensionally Scaled Generalization of
                                  Constrained Search Energy Density
                                  Functionals  . . . . . . . . . . . . . . 591
               M. R. Chacon and   
                   M. C. Zerner   An Efficient Method for Calculating
                                  Static Polarizabilities from a
                                  Correlated Wave Function . . . . . . . . 601
                     T. Zhu and   
                        W. Yang   Structure of the Ammonia Dimer Studied
                                  Density Functional Theory  . . . . . . . 613
                   A. Tachibana   Wannier Analysis of the Cooper Pairing
                                  Force  . . . . . . . . . . . . . . . . . 625
                  S.-L. Lee and   
                          C. Li   Chemical Signed Graph Theory . . . . . . 639
                 R. C. Morrison   Extended Koopmans' Theorem Ionization
                                  Potentials for Beryllium Atom Shake-Up
                                  Transitions  . . . . . . . . . . . . . . 649
                    S. Kais and   
                 S. M. Sung and   
               D. R. Herschbach   Large-$Z$ and -$N$ Dependence of Atomic
                                  Energies from Renormalization of the
                                  Large-Dimension Limit  . . . . . . . . . 657
               R. F. Nalewajski   Sensitivity Analysis of Charge Transfer
                                  Systems: In Situ Quantities,
                                  Intersecting State Model and Its
                                  Implications . . . . . . . . . . . . . . 675
            P. K. Chattaraj and   
                        S. Nath   Electronegativity Dynamics in a Chemical
                                  Reaction . . . . . . . . . . . . . . . . 705
                   Tadashi Arai   Electron Correlations and Transport
                                  Effective Mass in Narrow-Band Systems
                                  and the Hubbard Model  . . . . . . . . . 727
                     R. G. Parr   Companions in the Search . . . . . . . . 739

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

             K. Fakhreddine and   
                    H. Kobeissi   A ``Canonical Functions'' Approach to
                                  the Eigenvalues of a System of Two
                                  Coupled Schrödinger Equations . . . . . . 773
                      Z.-L. Cai   Ab Initio Study of the Low-Lying
                                  Electronic States of the CH$_2$NO$_2$
                                  Radical  . . . . . . . . . . . . . . . . 781
               F. Calamante and   
           R. C. Bochicchio and   
                    H. Grinberg   Feynman Path Integral Representation for
                                  Many-Fermion Interacting Systems . . . . 789
                H. Moustafa and   
                S. El-Taher and   
                M. M. Hamed and   
                       R. Hilal   Equilibrium Geometry and Electronic of
                                  Benzylidene, Arylethylidene, and
                                  Heterocyclic Arylidene Malononitriles    805
               L. F. Pacios and   
                    P. C. Gomez   Optimized Triple-Zeta Gaussian Basis
                                  Sets for Use with Relativistic Effective
                                  Potentials . . . . . . . . . . . . . . . 817
                    H. Koch and   
               R. Kobayashi and   
                   P. Jorgensen   Brueckner Coupled Cluster Response
                                  Functions  . . . . . . . . . . . . . . . 835
                 T. Shinoda and   
                   N. Shima and   
                     M. Tsukada   Electronic Structure of DNA Dimer Units,
                                  d(AG)cdot d(CT),d(TG)cdot d(CA),
                                  d(AC)cdot d(GT), and d(TC)cdot d(GA), in
                                  A and B Conformations by DV-Xalpha
                                  Cluster Calculations . . . . . . . . . . 849
                   H. Monkhorst   Long-Range Casimir Forces --- Theory and
                                  Recent Experiments on Atomic Systems.
                                  Edited by Frank S. Levin and David A.
                                  Micha  . . . . . . . . . . . . . . . . . 877


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

                 D. Bonchev and   
              A. T. Balaban and   
                     X. Liu and   
                    D. J. Klein   Molecular Cyclicity and Centricity of
                                  Polycyclic Graphs. I Cyclicity Based on
                                  Resistance Distance or Reciprocal
                                  Distances  . . . . . . . . . . . . . . . 1
             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
                   R. Ponec and   
                      M. Strnad   Population Analysis of Pair Densities: A
                                  Link Between Quantum Chemical and
                                  Classical Picture of Chemical Structure  43
                      W. Wu and   
                       Q. Zhang   The Orthogonal and the Natural
                                  Representation for Symmetric Groups  . . 55
                  M. A. Palafox   Eclipsed and Staggered Conformations of
                                  $({\rm SiH}_3)_2F^+$: An Ab Initio Study 69--90

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

                 D.-C. Fang and   
                       X.-Y. Fu   Ab Initio Studies on the Mechanism of
                                  the Cycloaddition Reaction Between
                                  Ketene and Allene  . . . . . . . . . . . 93
              J. D. Mancini and   
                    Y. Zhou and   
                    P. F. Meier   Analytic Properties of Connected Moments
                                  Expansions . . . . . . . . . . . . . . . 101
                  H. Tokiwa and   
                    H. Ichikawa   Origin of Steric Hindrance in Ethane . . 109
                    M. A. Nunez   Numerical Computation of Bounded States
                                  for Schrödinger Operators . . . . . . . . 113
                 R. J. Cave and   
              J. L. Johnson and   
                 M. A. Anderson   Calculation of Electric Dipole
                                  Transition Moments Using
                                  Quasi-Degenerate Variational
                                  Perturbation Theory and Averaged
                                  Coupled-Pair Functional Theory . . . . . 135
               T. L. Wetzel and   
                R. Shorrosh and   
                  R. F. Borkman   Ab Initio Study of the Inversion Barrier
                                  in NF$^+_3$  . . . . . . . . . . . . . . 151
               H. F. Hameka and   
                   J. O. Jensen   Theoretical Prediction of the Infrared
                                  and Raman Spectra of O-ethyl
                                  S-2-diisopropylaminoethylmethylphosphonothiolate 161

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

                   Q. S. Li and   
                   F. L. Gu and   
                     A. C. Tang   Quantum Chemistry Study on B$_1$4,
                                  B$^{2-}_1$4, and B$_1$4H$^{2-}_1$4 . . . 173
              O. L. Shcheka and   
             N. V. Dobrodey and   
                  T. B. Emelina   Quantum Chemical Study of Catalysts
                                  Based on Oxides of Transition Metals . . 181
                      L. Rincon   Aromaticity in Metallacyclobutadienes
                                  from the Perspective of the Valence Bond
                                  Theory . . . . . . . . . . . . . . . . . 189
                     X.-Y. Wang   Orbital Binding Effect in Molecular
                                  Orbital Theory . . . . . . . . . . . . . 197
                M. D. Gould and   
                  J. Paldus and   
                       J. Cizek   Quasi-Spin and the Pseudo-Orthogonal
                                  Group in the Hubbard Model . . . . . . . 207

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

                        L. Ming   Band Structures of ${\rm A}_1$ Doped
                                  Superconductors ${\rm YBa}_2{\rm
                                  Cu}_{3-x}{\rm Al}_x{\rm O}_{7+\delta}$   233
                    W. Duch and   
                      J. Meller   On Multireference Superdirect
                                  Configuration Interaction in Third Order 243
                P. Politzer and   
               J. S. Murray and   
                J. M. Seminario   Antiaromaticity to
                                  1,3,5,7-Cyclooctatetraene Structures . . 273
               B. F. Minaev and   
                  S. 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 ${\rm
                                  O}_2+{\rm H}_2$  . . . . . . . . . . . . 279
                A. Bernotas and   
                  J. Kaniauskas   Second Quantization and Coefficients of
                                  Fractional Parentage . . . . . . . . . . 293

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

             S. P. A. Sauer and   
                  J. Oddershede   Correlated Polarization Propagator
                                  Calculations of Static Polarizabilities  317
                    A. Pohl and   
                  H. Taylor and   
                   J.-L. Calais   END (Electron Nuclear Dynamics) with the
                                  Hydrogen Molecule Used as a Model
                                  Problem  . . . . . . . . . . . . . . . . 333
               K. Jankowski and   
                K. Kowalski and   
                   P. Jankowski   Multiple Solutions of the
                                  Single-Reference Coupled-Cluster
                                  Equations. I. H$_4$ Model Revisited  . . 353
                D. J. Klein and   
                M. Randi\'c and   
                 D. Babi\'c and   
                N. Trinajsti\'c   On Conjugated-Circuit Polynomials  . . . 369--384

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

                  T. Backer and   
              M. Klessinger and   
          M. Eckert-Makosic and   
                   Z. B. Maksic   The Relative Stability of the Tautomers
                                  of alpha-Hydroxytetronic Acid  . . . . . 385
                    W. Bian and   
                        C. 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
                 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
                   C. Lavin and   
              C. Barrientos and   
                      I. Martin   Relativistic Quantum Defect Calculations
                                  on the Copper Isoelectronic Sequence . . 411
         C. Zicovich-Wilson and   
            J. H. Planelles and   
            W. Jaskólski   Spatially Confined Simple Quantum
                                  Mechanical Systems . . . . . . . . . . . 429


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

                  G. Blanke and   
                 H. Kleindienst   Nonadiabatic NO Expansions for the
                                  Ground State Wave Function of H$^+_2$    3
           G. L. Bendazzoli and   
             S. Evangelisti and   
                   L. Gagliardi   Full Configuration Interaction Study of
                                  the Ground State of Closed-Shell Cyclic
                                  PPP Polyenes . . . . . . . . . . . . . . 13
                Y. Yamamoto and   
                    T. Noro and   
                        K. Ohno   Ab Initio CI Calculation on Benzene with
                                  an Extended Basis Set  . . . . . . . . . 27
                  M. Ekholm and   
                       Konschin   A Theoretical Investigation of Some
                                  Novel Pilocarpine Prodrugs . . . . . . . 35
                   J. Chang and   
                    N. J. Brown   Erratum: Quantumn Functional Sensitivity
                                  Analysis for the 3-D (J = O) H + H$_2$   53

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

             M. A. Nuñez   Accurate Computation of Eigenfunctions
                                  for Screened Coulomb Potentials  . . . . 57
                S. K. Ghosh and   
                      B. M. Deb   Improved Local Density Functional
                                  Approach for Atomic Systems  . . . . . . 79
                    F. Aiga and   
                K. Sasagane and   
                        R. Itoh   Frequency-Dependent
                                  Hyperpolarizabilities in the Brueckner
                                  Coupled-Cluster Theory . . . . . . . . . 87
                  N. K. Ray and   
                  R. C. Rastogi   Activation Hardness and Cycloadditions
                                  of Even Linear Polyenes  . . . . . . . . 99
                      R. Tewari   Protonation-Induced Conformational
                                  Flipping in Hypermodified Nucleic Acid
                                  Base N$^6$-($N$-glycylcarbonyl) Adenine  105

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

                  T. Schork and   
                       P. Fulde   Calculating Excitations Energies with
                                  the Help of Cumulants  . . . . . . . . . 113
                  J. J. Wlodarz   Self-dual Phase-Space Representation of
                                  Quantum Mechanics and the Variational
                                  Principle  . . . . . . . . . . . . . . . 123
              J. F. Rivas-Silva   The Helium Atom in Its Ground State
                                  Embedded in Strong Magnetic Fields . . . 135
              M. A. Palafox and   
                     N. Iza and   
                         M. Gil   Dimer Form of 1,3-Dimethyluracil Studied
                                  by the AM1 Semiempirical Method  . . . . 141
           A. J. Mulholland and   
                 W. G. Richards   A Comparison of Semiempirical and Ab
                                  Initio Transition States for HF
                                  Elimination in Unimolecular
                                  Decompositions . . . . . . . . . . . . . 161
              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

International Journal of Quantum Chemistry
Volume 51, Number 4 (or 5??), 1994

                    P. G. Mezey   Semisimilarity of Molecular Bodies:
                                  Scaling-Nesting Similarity Measures  . . 255
                  H. Kawabe and   
               K. Nishikawa and   
                        S. Aono   Path Integral Approach to Correlation
                                  Energy . . . . . . . . . . . . . . . . . 265

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

                    W. Bian and   
                        C. Deng   Direct Solution of the Many-Body
                                  Schrödinger Equation in the
                                  Hyperspherical Formalism: Formulation of
                                  the CFHH-GLF Method  . . . . . . . . . . 285

International Journal of Quantum Chemistry
Volume 51, Number 4 (or 5??), 1994

                   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
                   M. Jaszunski   Linear Response Calculation of Potential
                                  Energy Curves of BH  . . . . . . . . . . 307
                    P. Burk and   
                      I. Koppel   Theoretical Study of Structure and
                                  Basicity of Some Alkali Metal Oxides,
                                  Hydroxides, and Amides . . . . . . . . . 313
         H. Razafinjanahary and   
                R. 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 ${\rm C}_{60}$  . . . . . . . . . . . 319
                K. Iyakutti and   
              R. R. Palanichamy   Electron Crystallization in Two
                                  Dimensions . . . . . . . . . . . . . . . 329
                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

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

                    W. Bian and   
                        C. Deng   Direct Solution of the Many-Body
                                  Schrödinger Equation in the
                                  Hyperspherical Formalism: Formulation of
                                  the CFHH-GLF Method  . . . . . . . . . . 285

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

             A. Bouferguene and   
                       M. Fares   Some Convergence Aspects of the
                                  One-Center Expansion Methods . . . . . . 345
                 J. Cecilia and   
                J. Galceran and   
                J. Salvador and   
                         J. Puy   Numerical Procedures in Electrochemical
                                  Simulation . . . . . . . . . . . . . . . 357
               F. Colmenero and   
                   C. Valdemoro   Self-Consistent Approximate Solution of
                                  the Second-Order Contracted Schrödinger
                                  Equation . . . . . . . . . . . . . . . . 369
            V. E. Van Doren and   
             P. E. Van Camp and   
                      G. Straub   Self-Consistent Second-Order Screening
                                  in Many-Body Theory  . . . . . . . . . . 389
    J. M. Garcia de la Vega and   
                      B. Miguel   Orbitals Expanded in Slater Functions
                                  with Single-Exponent by Shell and by
                                  Subshell . . . . . . . . . . . . . . . . 397
                 D. Janezic and   
                        B. Orel   Improvement of Methods for Molecular
                                  Dynamics Intergration  . . . . . . . . . 407
                    H. W. Jones   Developments in Multicenter Molecular
                                  Integrals over STOs Using Expansions in
                                  Spherical Harmonics  . . . . . . . . . . 417
                   J. Karwowski   Statistical Theory of Spectra  . . . . . 425
                    J. Konarski   A New Model of a Molecule Based on the
                                  Soft Body  . . . . . . . . . . . . . . . 439
                  W. Kutzelnigg   Theory of the Expansion of Wave
                                  Functions in a Gaussian Basis  . . . . . 447
                R. Lefebvre and   
                N. Moiseyev and   
                      V. Ryaboy   Thermal Reaction Rates with a Two-Point
                                  Flux-Flux Correlation Function . . . . . 465
              P.-O. Löwdin   Some Current Problems in Theoretical
                                  Chemical Physics to be Solved  . . . . . 473
                     V. Mas and   
               J. Planelles and   
               J. Karwowski and   
                    R. Rajadell   Statistical Properties of Spin-Adapted
                                  Reduced Hamiltonians . . . . . . . . . . 487
                    D. A. Micha   Temporal Rearrangement of Electronic
                                  Densities in Slow Atomic Collisions  . . 499
                 M. Nagaoka and   
                   Y. Okuno and   
                 N. Yoshida and   
                      T. Yamabe   A Microscopic Theory for Solution
                                  Chemical Reactions: Introduction of
                                  Reactant and Medium Structures into
                                  Generalized Langevin Equation Formalism  519
           C. A. Nicolaides and   
               T. Mercouris and   
                Y. Komninos and   
               I. D. Petsalakis   Many-Electron, Many-Photon Theory of
                                  Nonstationary States . . . . . . . . . . 529
                   J. Pipek and   
                       I. Varga   Mathematical Characterization and Shape
                                  Analysis of Localized, Fractal, and
                                  Complex Distributions in Extended
                                  Systems  . . . . . . . . . . . . . . . . 539
         G. G. De Polavieja and   
                 F. Borondo and   
                   R. M. Benito   Quantum Phase-Space Densities for a
                                  Quartic Oscillator . . . . . . . . . . . 555
            K. Tkacz-Smiech and   
                 W. S. Ptak and   
              A. Kolezynski and   
                   J. Mrugalski   Functional Derivative E/p in Calculation
                                  of Chemical Potential for the Kohn--Sham
                                  Electronic System  . . . . . . . . . . . 569


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

                 P. Alemany and   
                J. J. Novoa and   
                   L. Bengtsson   A Comparative Study on the Structure of
                                  M$_2$Se and M$_2$I0$^+$ (M = Ag, Au)
                                  Using Pseudopotentials and Full Ab
                                  Initio Methods . . . . . . . . . . . . . 1
               J. L. Andres and   
                 J. Bertran and   
                   M. Duran and   
                       J. Marti   Vibrational Stark Effect and Vibrational
                                  Static Electric Properties of N$_2$O . . 9
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
              J. Broeckhove and   
                W. Keutgens and   
              L. Lathouwers and   
                  P. Van Leuven   Application of the GCA to a Series of
                                  Curve Crossing Topologies  . . . . . . . 49
                   M. Couty and   
                        B. Levy   On the Determination of Effective
                                  One-Electron Hamiltonians to be Used for
                                  Studying Large Molecules . . . . . . . . 59
                  C. Daniel and   
                M. C. Heitz and   
                    L. Lehr and   
                   T. Schroeder   Dynamics of Photochemical Reactions:
                                  Simulation by Quantum Calculations for
                                  Transition Metal Hydrides  . . . . . . . 71
                    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
                  A. Fortunelli   Ab Initio Calculations of Isotropic
                                  Hyperfine Coupling Constants in
                                  -Ketoenolyl Radicals . . . . . . . . . . 97
                   Z.-M. Hu and   
                     C.-G. Zhan   MBOHO Calculations of C-H Stretching
                                  Frequencies in Hydrocarbons and
                                  Heterosubstituted Hydrocarbons . . . . . 109
                    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
                   E. Kapuy and   
                   F. Bogar and   
                      E. Tfirst   Application of Many-Body Perturbation
                                  Theory in the Localized Representation
                                  for the All-trans Conjugated Polyenes    127
                  S. Lunell and   
                 C. Enkvist and   
                  M. Agback and   
                    S. Svensson   Core Photoionization Satellites in
                                  Fullerene and Related Model Systems  . . 135
                       M. Mezei   Iso-Energy Cutoff for the Calculation of
                                  Interionic Potential of Mean Force in
                                  Water  . . . . . . . . . . . . . . . . . 147
               W. T. Raynes and   
                J. Geertsen and   
                  J. Oddershede   Nuclear Spin-Spin Coupling and Nuclear
                                  Motion . . . . . . . . . . . . . . . . . 153
                 A. Requena and   
                  M. Alacid and   
                 A. Bastida and   
                     J. Zuthiga   A Vibrational Hamiltonian Model for
                                  Triatomic Molecules Based on the Kratzer
                                  and Poschl Teller Potentials . . . . . . 165
                  C. Rovira and   
                P. Constans and   
              M.-H. Whangbo and   
                    J. J. Novoa   Theoretical Study of the Structure and
                                  Vibrational Spectra of the (H$_2$O)$_2$
                                  HF and H$_2$O (HF)$_2$ Molecular
                                  Complexes  . . . . . . . . . . . . . . . 177
                 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
               A. Sutjianto and   
                  R. Pandey and   
                    J. M. Recio   Structure and Stability of BN
                                  Microclusters: Ab Initio Calculations
                                  for (BN)$_n$, $(n = 2 - 4)$  . . . . . . 199
                   M. Urban and   
                J. D. Watts and   
                 R. J. Bartlett   On the Accuracy of Molecular Properties
                                  by Coupled-Cluster Methods for Some
                                  Difficult Examples: Oxygen Atom, Iron
                                  Atom, and Cyano Radical  . . . . . . . . 211
                L. Zuelicke and   
                   C. Zuhrt and   
               X. Chapuisat and   
                 C. Saint-Espes   Internal Dynamics of Simple Floppy
                                  Molecules  . . . . . . . . . . . . . . . 227
                    N. H. March   The Role of the Bond Midpoint Electron
                                  Density in Homonuclear Molecular Binding 247

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

                    Y. Aoki and   
                   S. Suhai and   
                     A. Imamura   A Density Functional Elongation Method
                                  for the Theoretical Synthesis of
                                  Aperiodic Polymers . . . . . . . . . . . 267
               J. Casanovas and   
                   A. Lorda and   
                   C. Sousa and   
                       F. Illas   Character of the Electronic Ground State
                                  and of Charge-Transfer Excited States in
                                  Ionic Solids: An Ab Initio Cluster Model
                                  Approach . . . . . . . . . . . . . . . . 281
            R. A. Evarestov and   
             I. I. Tupitsin and   
                 V. A. Veryazov   Quantum Chemical Calculation of Nickel
                                  and Copper Atomic Valencies in
                                  Crystalline Oxides . . . . . . . . . . . 295
                A. Gadomski and   
                      J. Luczka   Some Remarks Concerning Spherulitic
                                  Growth . . . . . . . . . . . . . . . . . 301
                 A. Imamura and   
                    Y. Aoki and   
               K. Nishimoto and   
                    Y. Kurihara   Calculations of the Electronic Structure
                                  of Various Aperiodic Polymers by an
                                  Elongation Method  . . . . . . . . . . . 309
              A. Kolezynski and   
                 W. S. Ptak and   
                K. Tkacz-Smiech   Effective Crystal Field Approach to the
                                  Binding Energy Calculation of Alkaline
                                  Metals . . . . . . . . . . . . . . . . . 321
               V. A. Kuprievich   Alternating Charge Densities, Peierls
                                  Distortion, and Charge-Conjugation
                                  Symmetry in Correlated One-Dimensional
                                  Diatomic Systems . . . . . . . . . . . . 329
                  S.-L. Lee and   
                      C.-K. Lee   Simulation of Diffusion-Limited
                                  Aggregation and Reactions Over Its
                                  Surfaces . . . . . . . . . . . . . . . . 339
                        P. Otto   Recent Developments in the Theoretical
                                  Design of Low-Gap Polymers and Their
                                  Nonlinear Optical Properties . . . . . . 353
                    E. Ruiz and   
                 S. Alvarez and   
                     P. Alemany   Electronic Structure and Properties of
                                  Hexagonal Wurtzite-type SiC  . . . . . . 365
                  F. Sagues and   
             L. Lopez-Tomas and   
                    J. Mach and   
                     R. Reigada   Disordered Grown Systems: Generation and
                                  Fractal Analysis Electrodeposition . . . 375
                       S. Suhai   Cooperativity and Electron Correlation
                                  Effects on Hydrogen Bonding in Infinite
                                  Systems  . . . . . . . . . . . . . . . . 395
               I. I. Ukrainskii   Electron Correlations and Pairing in
                                  Low-Dimensional Systems  . . . . . . . . 413
                  D. C. Wallace   Statistical Mechanical Theory of Liquid
                                  Entropy  . . . . . . . . . . . . . . . . 425
              R. G. Winkler and   
               A. Gerstmair and   
                P. Reineker and   
                     T. Matsuda   Molecular Dynamics Simulations of
                                  $n$-Alkane Melts Confined Between Solid
                                  Surfaces . . . . . . . . . . . . . . . . 437
                    B. Borstnik   The Character of the Correlations in DNA
                                  Sequences  . . . . . . . . . . . . . . . 457
               M. Kieninger and   
                       S. Suhai   Density Functional Studies on
                                  Hydrogen-Bonded Complexes  . . . . . . . 465
                      Y. Mikami   Evaluation of Electronic Matrix Elements
                                  of Long-Range Electron Transfer in
                                  Proteins by the Recursive Residue
                                  Generation Method  . . . . . . . . . . . 479
                   Y.-Y. Ye and   
                       J. Ladik   Theory of Hopping Conductivity of
                                  Proteins . . . . . . . . . . . . . . . . 491
                 P. Decleva and   
                 M. Brosolo and   
                  A. Lisini and   
                      M. Venuti   Continuum Wavefunctions by Least-Squares
                                  Scheme in a B-Spline Basis: Multicenter
                                  and Multielectron Formulations . . . . . 507
                 R. Gauntes and   
                 F. Borondo and   
                   C. Jaffe and   
                 S. Miret-Artes   The Onset of Classical Chaos in
                                  Atom-Surface Scattering  . . . . . . . . 515
                  A. Lisini and   
                G. Fronzoni and   
                     P. Decleva   Theoretical Study of Many-Body Effects
                                  in the Photoelectron Spectra of
                                  Unsaturated Hydrocarbons . . . . . . . . 527
                  A. Lisini and   
                     P. Decleva   Calculation of Excitation and
                                  Photoionization Spectra by
                                  Quasi-Degenerate Perturbation Theory . . 549
                   P. R. Surjan   The Interaction of Chemical Bonds. III.
                                  Perturbed Strictly Localized Geminals in
                                  LMO Basis  . . . . . . . . . . . . . . . 563

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

                H. Ichikawa and   
                      H. Kagawa   Analysis of Chemical Phenomena by
                                  Solving Constrained Hartree--Fock
                                  Equation. I. Method and Application to
                                  Resonance Energy in Linear Polyenes  . . 575
                      S.-T. Lai   Computation of Algebraic Formulas for
                                  Wigner 3-j, 6-j, and 9-j Symbols by
                                  Maple  . . . . . . . . . . . . . . . . . 593
                    J. Marathon   Path Integral's Semiclassical
                                  Quantification . . . . . . . . . . . . . 609
                 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
                  B. Mallik and   
                    S. N. Datta   Semiempirical Quantum $f$ Reduction
                                  Potentials of Quinone and Plastoquinone
                                  in Water . . . . . . . . . . . . . . . . 629
      M. J. Rioseras-Garcia and   
          J. M. Hernando-Huelmo   Theoretical Conformational Study of the
                                  Stabilities and Geometries of [2,2]
                                  (2,7) naphthalenophane-1,11-diene and
                                  Related Compounds  . . . . . . . . . . . 651
                X. L. Liang and   
                D. E. Ellis and   
             O. V. Gubanova and   
                  B. M. Hoffman   Electronic Structure and Optical
                                  Properties of a Tin-Encapsulated Nickel
                                  Porphyrazine Compound  . . . . . . . . . 657
                      J. Li and   
                    J. Feng and   
                         C. Sun   Calculations on the Spectra and
                                  Nonlinear Third-Order Optical
                                  Susceptibility of C$_{70}$ . . . . . . . 673
           J. R. Rabinowitz and   
                   S. B. Little   Comparison of Quantum Mechanical Methods
                                  to Compute the Biologically Relevant
                                  Reactivities of Cyclopenta-Polycyclic
                                  Aromatic Hydrocarbons  . . . . . . . . . 681

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

                Y. Abashkin and   
                   N. Russo and   
                     M. Toscano   Transition States and Energy Barriers
                                  from Density Functional Studies:
                                  Representative Isomerization Reactions   695
              A. Fortunelli and   
                    O. Salvetti   An Analysis of the Integrand Occurring
                                  in Correlation Energy Functionals  . . . 705
             R. Van Leeuwen and   
                 E. J. Baerends   An Analysis of Nonlocal Density
                                  Functionals in Chemical Bonding  . . . . 711
                    L. Deng and   
                     T. Ziegler   The Determination of Intrinsic Reaction
                                  Coordinates by Density Functional Theory 731
                A. Mathanes and   
                M. Membrado and   
              A. F. Pacheco and   
                     J. Sathudo   A Mass Formula for the Energy of Metal
                                  Clusters . . . . . . . . . . . . . . . . 767
                 A. Goursot and   
                   I. Papai and   
                     C. A. Daul   Numerical Grids For Density Functional
                                  Calculations of Molecular Properties . . 799
                     N. Sukumar   Density Functional Theory for
                                  Jahn--Teller Systems . . . . . . . . . . 809
                P. Fantucci and   
                     S. Polezzo   Direct Minimization of the Energy in
                                  Density Functional Theory  . . . . . . . 817
                  M. Moreno and   
             M. T. Barriuso and   
                 J. A. Aramburu   The Dependence of 10Dq upon the
                                  Metal-Ligand Distance, R. for
                                  Transition-Metal Complexes. What is Its
                                  Microscopic Origin?  . . . . . . . . . . 829
                    W. H. Green   Predictive Chemical Kinetics: Density
                                  Functional and Hartree--Fock
                                  Calculations on Free-Radical Reaction
                                  Transition States  . . . . . . . . . . . 837
                E. Clementi and   
                D. W. M. Hofman   Coulomb-Hole-Hartree--Fock Functional    849
                        C. Daul   Density Functional Theory Applied to the
                                  Excited States of Coordination Compounds 867
             L. A. Eriksson and   
               V. G. Malkin and   
              O. L. Malkina and   
                  D. R. Salahub   The Effects of Nonlocal Gradient
                                  Corrections in Density Functional
                                  Calculations of Hydrocarbon Radical
                                  Hyperfine Structures . . . . . . . . . . 879
                 A. Bencini and   
         M. G. Uytterhoeven and   
                    C. 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$_6$(3S)$_8$(PEt$_3$)$_6$](BPh$_4$)$_2$ 903
               G. H. Grosch and   
                 B. Freytag and   
                K.-J. Range and   
                    U. Roessler   Ground-State Properties of Cd$_x$Sn${1 -
                                  x}$Te: The Role of $d$-Electrons . . . . 919
                  F. Bouyer and   
                  G. Picard and   
                 J.-J. Legendre   Geometrical and Spectroscopical
                                  Characterizations of Some Complex
                                  Entities of Aluminum(III) with Fluoride
                                  Ions by LDF-Based Calculations . . . . . 927
                  C. Suarez and   
                  A. Aguado and   
                 C. Tablero and   
                    M. Paniagua   Application of Second-Order Density
                                  Functional Methods to the Calculation of
                                  the LiFH Potential Energy Surface  . . . 935
    J. M. Garcia de la Vega and   
                  E. San Fabian   Symmetry Breaking and Its Influence on
                                  the Correlation Energy for CF0+4 and
                                  CF020-3 Ions . . . . . . . . . . . . . . 947
                R. Kaschner and   
                     G. Seifert   Investigations of Hydrogen-Bonded
                                  Systems: Local Density Approximation and
                                  Gradient Corrections . . . . . . . . . . 957
                  V. Barone and   
                   C. Adamo and   
                       N. Russo   Density Functional Theory: An Effective
                                  Theoretical Tool for the Study of
                                  Radicals . . . . . . . . . . . . . . . . 963
                    R. Fournier   Bonding of Acetylene to Copper Atom,
                                  Dimer, and Trimer  . . . . . . . . . . . 973
                 P. Cortona and   
               A. V. Monteleone   Self-Consistent Calculations of Total
                                  Energies and Charge Densities of Solids
                                  Without Solving the Band-Structure
                                  Problem  . . . . . . . . . . . . . . . . 987
              N. A. Cordero and   
            O. V. Gritsenko and   
                   A. Rubio and   
                   L. C. Balbas   Ionization Potentials of Atoms
                                  Calculated with a Nonlocal Exchange and
                                  a Local Correlation Functional . . . . . 993
                Y. Abashkin and   
                    F. Mele and   
                   N. Russo and   
                     M. Toscano   Density Functional Treatment of
                                  Water-Carbon Dioxide van der Waals
                                  Complex  . . . . . . . . . . . . . . . . 1011
               E. Broclawik and   
                  D. 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
              E. San Fabian and   
                F. Moscardo and   
              J. M. Perez-Jorda   Applicability to Atoms of a Large Set of
                                  Correlation Energy Functionals . . . . . 1027
                    F. Bohr and   
               H. Chermette and   
               M. F. Ruiz-Lopez   A Density Functional Study of
                                  Pseudotetrahedral Metal-Nitrosyl
                                  Complexes  . . . . . . . . . . . . . . . 1039
                R. Valiente and   
             J. A. Aramburu and   
             M. T. Barriuso and   
                      M. Moreno   An Insight into Optical and EPR
                                  Properties of ${\rm AgCl}^-$ and ${\rm
                                  AgF}^-$ Complexes Through MS-X$\alpha$
                                  and SCCEH Calculations . . . . . . . . . 1051
                   A. Forni and   
             G. Wiesenekker and   
             E. J. Baerends and   
               G. F. Tantardini   The Chemisorption of Hydrogen on
                                  Cu(111): A Dynamical Study . . . . . . . 1067
                    I. Boustani   Systematic LSD Investigations on
                                  Cationic Boron Clusters: B0+n $(n =
                                  {2-14})$ . . . . . . . . . . . . . . . . 1081
                   M. Hirao and   
                         T. Uda   First Principles Calculation of the
                                  Optical Properties and Stability of
                                  Hydrogenated Silicon Clusters  . . . . . 1113

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

             R. M. Parrondo and   
            P. Karafiloglou and   
                   E. S. Marcos   Natural Polyelectron Population Analysis 1127
                    J. Wang and   
                    V. H. Smith   Evaluation of Cross Sections for X-ray
                                  and High-Energy Electron Scattering from
                                  Molecular Systems  . . . . . . . . . . . 1145
           R. F. Nalewajski and   
           S. J. Formosinho and   
          A. J. C. Varandas and   
                      J. Mrozek   Quantum Mechanical Valence Study of a
                                  Bond-Breaking-Bond-Forming Process in
                                  Triatomic Systems  . . . . . . . . . . . 1153
             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
            V. A. Telezhkin and   
               A. A. Rafalovich   Improved Tight-Binding Method  . . . . . 1199
                 S. G. Christov   Two Types of Kramers Rate Equations for
                                  Reactions in Condensed Media . . . . . . 1219
                        U. Ryde   The Coordination Chemistry of the
                                  Catalytic Zinc Ion in Alcohol
                                  Dehydrogenase Studied by Ab Initio
                                  Quantum Chemical Calculations  . . . . . 1229

International Journal of Quantum Chemistry
Volume 52, Number 6, 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
                      P. Zitnan   Lower and Upper Bounds of the Energy
                                  Spectrum for Potentials with Multiminima 1267
                 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
                 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
                  M. Kibler and   
             L. G. Mardoyan and   
                 G. S. Pogosyan   On a Generalized Kepler--Coulomb System:
                                  Interbasis Expansions  . . . . . . . . . 1301
                D. Sengupta and   
                  A. K. Chandra   Role of Tunneling of Hydrogen in
                                  Photoenolization of a Ketone . . . . . . 1317
                 A. Marquez and   
              M. J. Capitan and   
            J. A. Odriozola and   
              J. Fernandez Sanz   Spectroscopic Properties and Potential
                                  Energy Curves of Some Low-Lying
                                  Electronic States of AlO, AlO0+, LaO,
                                  and LaO0+: An Ab Initio CASSCF Study . . 1329
                H. Takeuchi and   
                M. Nakagawa and   
                   T. Saito and   
                       T. Egawa   X-Ray Scattering by Water Molecules
                                  Studied by Using Synchrotron Radiation   1339
              Y. I. Delchev and   
               R. L. Pavlov and   
              K. A. Pavlova and   
                 L. P. Marinova   A Semiclassical Density Functional
                                  Evaluation of the Smoothly Varying Part
                                  of the Hartree--Fock Binding Energy in
                                  Atoms  . . . . . . . . . . . . . . . . . 1349
                       J. Meyer   Construction of Linearly Independent
                                  Relativistic Symmetry Orbitals for
                                  Finite Double-Point Groups Including
                                  Time Reversal Symmetry . . . . . . . . . 1369


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

 J. L. López-Bonilla and   
                 J. Morales and   
                  M. A. Rosales   Hypervirial Theorem and Matrix Elements
                                  for the Coulomb Potential  . . . . . . . 3
               A. M. Frolov and   
                    V. H. Smith   On Bound States in Two-Body Systems  . . 9
             M. A. Nuñez   Computation of Expectation Values with
                                  Dirichlet One-Dimensional Wave Functions 15
             M. A. Nuñez   General Criteria for Assessing the
                                  Accuracy of Approximate Wave Functions
                                  and Their Densities  . . . . . . . . . . 27
                S. N. Datta and   
                      B. Mallik   Determination of the Acid Dissociation
                                  Constants of $p$-Benzohydroquinone by
                                  the INDO Method  . . . . . . . . . . . . 37
               M. J. Wojcik and   
                G. J. Mains and   
                   J. P. Devlin   Theoretical Study of
                                  [Li(H$_2$O)$_n$]$^+$ and
                                  [K(H$_2$O)$_n$]$^+$ ($n = 1\ldots{}4$)   49
                 M. Chrysos and   
             M. E. Alikhani and   
                       M. Jacon   On the Stability of the Autodissociative
                                  Ground Electronic State of BeH$^{2+}$    57--65
                 J. M. Vail and   
                      B. K. Rao   Electronic Structure of Crystals:
                                  Embedded Quantum Cluster with Overlap    67
                   J. Z. Wu and   
                     B. Goodman   Distortion of the Fermi Surface of an
                                  Anisotropic Two-Dimensional Fermi Gas    77
                    S. Nour and   
                   H. Chermette   Band Structure of Solids from Clusters
                                  SCF Potentials . . . . . . . . . . . . . 83
         E. J. Brändas and   
C. A. Chatzidimitriou-Dreismann   Fundamentals, Logical Structure, and
                                  Unification of Natural Sciences  . . . . 95
              P.-O. Löwdin   On Fundamentals, Logic, and the
                                  Connection Between the Natural Sciences  97
                   I. Prigogine   Why Irreversibility? The Formulation of
                                  Classical and Quantum Mechanics for
                                  Nonintegrable Systems  . . . . . . . . . 105
                       K. Fukui   The Uniqueness of Nature and Human
                                  Beings . . . . . . . . . . . . . . . . . 119
                    A. Kornberg   Understanding Life as Chemistry  . . . . 125

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

                L. De Windt and   
          D. W. M. Hoffmann and   
                  L. Pisani and   
                    E. Clementi   Extension of the
                                  Coulomb-Hole-Hartree--Fock Theory to
                                  Molecules  . . . . . . . . . . . . . . . 131
            P. M. Kozlowski and   
                 E. R. Davidson   One-Electron Properties of Molecules
                                  Calculated Using Second-Order
                                  Multireference Perturbation Theory . . . 149
                 J. P. Dahl and   
            T. Jòrgensen   On the Dirac--Kepler Problem: The
                                  Johnson--Lippmann Operator,
                                  Supersymmetry, and Normal-Mode
                                  Representations  . . . . . . . . . . . . 161
                C. Kadolkar and   
                C. R. Sarma and   
                     S. Rettrup   Configuration Interaction Studies Using
                                  Biorthogonal Approach to VB Basis  . . . 183
                 G. G. Hall and   
                        D. Rees   A Discrete Look at Localization  . . . . 189
          J. Má\vsik and   
                   I. Hubac and   
                        P. Mach   Applicability of Quasi-degenerate
                                  Many-Body Perturbation Theory to
                                  Quasi-degenerate Electronic States: The
                                  H$_4$ Model Revisited  . . . . . . . . . 207
                  M. Stener and   
                  A. Lisini and   
                     P. Decleva   Accurate Local Density Photoionization
                                  Cross Sections by LCAO Stieltjes Imaging
                                  Approach . . . . . . . . . . . . . . . . 229
                   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

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

                     Itai Panas   Practical Expressions for the Two-Center
                                  Multipole Expansion of $r \pm 1_{12}$    255--263
             K. Oláh and   
               J. Bódiss   Kinetics and Atom-Photon Interactions    265
                    K. B. Ghose   Stationary Response with Exponential
                                  Transformation: A Perturbative Analysis
                                  for Molecular Static Properties  . . . . 275
                      Z. Xu and   
                         J. Yan   A Theoretical Approach to the
                                  Complexation and Decomplexation
                                  Processes in the Reaction C$_{60}$ $+$
                                  He $\rightleftharpoons$ (He@C$_{60}$)    287
          J. Má\vsik and   
                   I. Hubac and   
                        P. Mach   Applicability of Quasi-degenerate
                                  Many-Body Perturbation Theory of the
                                  Ground State of the F$_2$ Molecule . . . 297
                     D. B. Cook   Effective Core Potentials and the
                                  Structures of Metallocenes . . . . . . . 309
             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
            S. G. Jacchieri and   
                      A. S. Ito   Characterization of Structural
                                  Transitions from Aqueous Solution to a
                                  Lipid Phase for $\alpha$-MSH . . . . . . 335--341
             M. E. Brewster and   
                M.-J. Huang and   
                     E. Pop and   
                       N. Bodor   Isomeric Interconversions in Tamoxifen
                                  and Related Compounds: An AM1 Study  . . 343

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

                   M. Piris and   
                        R. Cruz   A BCS Approach to Molecular Correlation  353
                S. M. Patra and   
                   R. 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
                 S. Arimoto and   
                   K. Fukui and   
               K. F. Taylor and   
                    P. G. Mezey   Structural Analysis of Certain Linear
                                  Operators Representing Chemical Network
                                  Systems via the Existence and Uniqueness
                                  Theorems of Spectral Resolution. I . . . 375
                 S. Arimoto and   
                   K. Fukui and   
               K. F. Taylor and   
                    P. G. Mezey   Structural Analysis of Certain Linear
                                  Operators Representing Chemical Network
                                  Systems via the Existence and Uniqueness
                                  Theorems of Spectral Resolution. II  . . 387
                     T. Kar and   
                         K. 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
                 L. L. Lohr and   
                  S. M. Blinder   Deltafunction Model for the Helium Dimer 413
                  P. Carsky and   
                  V. Hrouda and   
                       J. Michl   Cubic-Grid Gaussian Basis Sets for
                                  Electron Scattering Calculations. I.
                                  Definition and Construction  . . . . . . 419
                  P. Carsky and   
                  V. Hrouda and   
                       J. Michl   Cubic-Grid Gaussian Basis Sets for
                                  Electron Scattering Calculations. II.
                                  Matrix Elements  . . . . . . . . . . . . 431
                  P. Carsky and   
                  V. Hrouda and   
                   J. Michl and   
                       D. Antic   Cubic-Grid Gaussian Basis Sets for
                                  Electron Scattering Calculations. III.
                                  Effect of Basis-Set Translation and Size
                                  on the Calculated Cross Section  . . . . 437

International Journal of Quantum Chemistry
Volume 53, Number 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
                 P. Bracken and   
            J. \vCí\vzek   Investigation of the $^1{\rm E}^-_{2g}$
                                  States in Cyclic Polyenes  . . . . . . . 467--471
                    T. E. Simos   Predictor-Corrector Phase-Fitted Methods
                                  for $Y^{11} = F(X,Y)$ and an Application
                                  to the Schrödinger Equation . . . . . . . 473
                 G. G. Ferenczy   Approximate Energy-Evaluating Schemes
                                  for a System of Weakly Overlapping Group
                                  Functions  . . . . . . . . . . . . . . . 485
                  M. Kibler and   
                     Y. Smirnov   Coulomb Energy Averaged over the
                                  nl$^{N}$-Atomic States with a Definite
                                  Spin . . . . . . . . . . . . . . . . . . 495
               K. Jankowski and   
                K. Kowalski and   
                   P. Jankowski   Multiple Solutions of the
                                  Single-Reference Coupled-Cluster
                                  Equations. II. Alternative Reference
                                  States . . . . . . . . . . . . . . . . . 501
                 K. Neymeyr and   
                   F. F. 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
                 K. Neymeyr and   
                   F. F. 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
                 K. Neymeyr and   
                       K. 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 . . . . . 519--535
                     K. 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
                     K. 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
                   M. Roeth and   
                  F. Gasser and   
                      C. Tavard   Asymmetries and Anisotropies in the
                                  Compton Scattering from the Hydrogen
                                  Molecule . . . . . . . . . . . . . . . . 569
             H. Kleindienst and   
                  G. Buesse and   
                     A. Luechow   Atomic Integrals in Hylleraas-CI
                                  Calculations with Double-Linked
                                  Correlation Terms  . . . . . . . . . . . 575

International Journal of Quantum Chemistry
Volume 53, Number 6, 1995

           V. G. Zakrzewski and   
                    J. V. Ortiz   Semidirect Algorithms for Third-Order
                                  Electron Propagator Calculations . . . . 583
                       V. Sahni   Derivation and Reinterpretation of
                                  Approximations in Schrödinger and
                                  Kohn--Sham Theory via a Hierarchy Within
                                  the Work Formalism . . . . . . . . . . . 591
                  J. Sadlej and   
                  W. D. Edwards   Ab Initio Study of the Ground and First
                                  Excited State of LiAr  . . . . . . . . . 607--615
                    A. M. Chaka   A Semiempirical Investigation of the
                                  Mechanisms for the Alkylation of
                                  Arylamines . . . . . . . . . . . . . . . 617
                      M. Ho and   
                R. P. Sagar and   
                H. Schmider and   
                   D. F. Weaver   Measures of Distance for Atomic Charge
                                  and Momentum Densities and Their
                                  Relationship to Physical Properties  . . 627
                  P. P. Schmidt   Self-Consistent Methods for the
                                  Treatment of Low-lying Molecular
                                  Vibrations . . . . . . . . . . . . . . . 635
                  P. P. Schmidt   The Evaluation of Matrix Elements in the
                                  Analysis of Anharmonic Molecular
                                  Vibrations: Functional Taylor Series
                                  Vibrations . . . . . . . . . . . . . . . 651
                  P. P. Schmidt   The Evaluation of Matrix Elements in the
                                  Analysis of Anharmonic Molecular
                                  Vibrations: Optimized Expansions and
                                  Quadratures  . . . . . . . . . . . . . . 663


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

                 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
               R. K. Pathak and   
               K. Bhattacharyya   Eigenstates of Double Wells at Varying
                                  Well Depths  . . . . . . . . . . . . . . 13
                     P. Palting   On Weak and Strong Conjugacy in the
                                  Antisymmetry Principle . . . . . . . . . 19
           R. C. Bochicchio and   
                    H. Grinberg   On Master Equations, Spectral
                                  Resolutions, and Self-Energy Fields in
                                  Propagator Theories for Quantum Open
                                  Systems  . . . . . . . . . . . . . . . . 27
                   Y.-N. Su and   
                      S.-Y. Chu   Structure and Bonding Study of the P$_2$
                                  $+$ P$^+_2$ System . . . . . . . . . . . 43
                Y. Nakajima and   
               Y. Sakagishi and   
               M. Shiibashi and   
                  Y. Suzuki and   
                        H. 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
            E. H. Teunissen and   
                   A. J. Jansen   Large Basis Sets and Geometry
                                  Optimizations in Embedded Cluster
                                  Calculations . . . . . . . . . . . . . . 73

International Journal of Quantum Chemistry
Volume 54, Number 2, 1995

             H. B. Schlegel and   
                   M. J. Frisch   Transformation Between Cartesian and
                                  Pure Spherical Harmonic Gaussians  . . . 83
                  H.-L. Liu and   
                 N.-Y. Chen and   
                J. J. Ladik and   
                        P. Otto   A New Boundary Treatment: HF Surface
                                  Potential Model Applied to Solid-State
                                  Cluster Calculations . . . . . . . . . . 89
                 M. Polasek and   
                   R. Zahradnik   A Quantum Chemical Study of Small
                                  Beryllium Hydrides and Their Radical
                                  Anions . . . . . . . . . . . . . . . . . 93
                   R. Ponec and   
               R. C. Bochicchio   Nonlinear Population Analysis From
                                  Geminal Expansion of Pair Densities  . . 99
                   N. A. Aquino   Accurate Energy Eigenvalues for Enclosed
                                  Hydrogen Atom Within Spherical
                                  Impenetrable Boxes . . . . . . . . . . . 107
                 A. V. Raja and   
                 J. B. Lagowski   Conformational Study of Halogen- and
                                  Hydrogen-Substituted
                                  Polythionylphosphazenes Using Density
                                  Functional Theory Method . . . . . . . . 117

International Journal of Quantum Chemistry
Volume 54, Number 3, 1995

               F. Calamante and   
                    H. Grinberg   Padé Approximants to the Evolution
                                  Operator Through the Lippmann Schwinger
                                  Variational Principle  . . . . . . . . . 137
              R. H. Hertwig and   
           M. C. Holthausen and   
                    W. Koch and   
                   Z. B. Maksic   Ab Initio MO and Approximate Density
                                  Functional Theory Studies on the Lowest
                                  Singlet and Triplet States of $s$- and
                                  $as$-Indacene  . . . . . . . . . . . . . 147
               B. S. Jursic and   
                 Z. Zdravkovski   Theoretical Investigation of cis- and
                                  trans-Nitric Oxide Dimers with Ab
                                  Initio and Density Functional
                                  Gaussian-Type Orbital Approach . . . . . 161
                  M. Mitani and   
                    Y. Aoki and   
                     A. 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

International Journal of Quantum Chemistry
Volume 54, Number 4, 1995

                      Anonymous   Diskette Submission Instructions . . . . I
             I. I. Guseinov and   
                   R. F. Yassen   Unified Treatment of Two-Center Coulomb,
                                  Hybrid, and Exchange Integrals over
                                  Slater-Type Orbitals . . . . . . . . . . 197
               P. Cassam-Chenai   Ensemble Representable Densities for
                                  Atoms and Molecules. I. General Theory   201
              A. J. Coleman and   
             E. P. Yukalova and   
                  V. I. Yukalov   Pairon Distributions and the Spectra of
                                  Reduced Hamiltonians . . . . . . . . . . 211
               M. J. Packer and   
                   B. T. Pickup   An Analysis of Dynamic Linear Response
                                  Properties at RPA Level  . . . . . . . . 223
                       A. Igawa   A Method of Calculation of the Matrix
                                  Elements Between the Spin-Projected
                                  Nonorthogonal Slater Determinants  . . . 235
                         L. Luo   Conformation-Transitional Rate in
                                  Protein Folding  . . . . . . . . . . . . 243
                      Y. Bu and   
                   Y. Zhang and   
                         L. 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
                    T. Koga and   
                S. Watanabe and   
                  A. J. Thakkar   Numerical Hartree--Fock Results for
                                  Atoms Cs Through Lr  . . . . . . . . . . 261
                     Y. Cao and   
                    L. Chen and   
                    B. Chen and   
                     J. Fen and   
                    W. Chen and   
                        Y-K Pan   Band Structure Studies on Crystalline
                                  C$_{60}$, Ca$_3$C$_{60}$, and
                                  Ca$_5$C$_{60}$ . . . . . . . . . . . . . 265
                  B. Mallik and   
                    S. N. Datta   Semiempirical Quantum Chemical Treatment
                                  of the Standard Reduction Potentials of
                                  Quinone and Plastoquinone in Water . . . 271

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

                      Anonymous   Diskette Submission Instructions . . . . I
                    W. Bian and   
                        C. Deng   Theoretical and Computational
                                  Developments . . . . . . . . . . . . . . 273
                   Z. Zhang and   
                   L. Adamowicz   Properties, Dynamics, and Electronic
                                  Structure of Atoms and Molecules . . . . 281
                   Y. M. Li and   
                     H. M. Xiao   Studies on the Mechanism of Mannich
                                  Reaction Involving Iminium Salt as
                                  Potential Mannich Reagent. III. Furan as
                                  Pseudo Acid Component  . . . . . . . . . 293
                   G.-Z. Ju and   
           F. B. C. Machado and   
                 E. R. Davidson   On Electron Correlation in NaCl$_2$  . . 299
         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
                 J.-Y. Fang and   
                     C. 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
                   H. Haken and   
                 H. C. Wolf and   
             E. J. Brändas   The Physics of Atoms and Quanta  . . . . 325

International Journal of Quantum Chemistry
Volume 54, Number 6, 1995

                      Anonymous   Diskette Submission Instructions . . . . VII
                      Anonymous   Volume Table of Contents . . . . . . . . I
                Yu G. Khait and   
                A. I. Panin and   
                A. S. Averyanov   Search for Stationary Points of
                                  Arbitrary Index by Augmented Hessian
                                  Method . . . . . . . . . . . . . . . . . 329
                  P. 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
                    D. Rees and   
                     G. G. Hall   Localized Functions on a Circle  . . . . 351
                    D. Rees and   
                     G. G. Hall   Localized Planar Atomic Hybrids  . . . . 361
                 T. Jurimae and   
              M. Strandberg and   
                M. Karelson and   
                     J-L Calais   A Semiempirical Study of Heterocycle
                                  Oligomers and Polymers in Different
                                  Dielectric Media . . . . . . . . . . . . 369
             S. R. Nogueira and   
                 D. Guenzburger   Electric-Field Gradients and Magnetic
                                  Hyperfine Parameters of Square-Pyramidal
                                  (M(CN)$_5$)$^{3-}$ (M = Co, Rh, and Ir)
                                  Complexes  . . . . . . . . . . . . . . . 381
                      Anonymous   Volume Title Page  . . . . . . . . . . . 393


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

                      Anonymous   Diskette Submission Instructions . . . . I
              J. Broeckhove and   
                W. Keutgens and   
              L. Lathouwers and   
                  P. van Leuven   On the Definition of Nonadiabatic
                                  Effects in Curve-Crossing Problems . . . 3
               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 S-Separation Method . . . 9--22
                   S. Knuts and   
               B. F. Minaev and   
                 O. Vahtras and   
                       H. Agren   Spin-Orbit Coupling in the Intersystem
                                  Crossing of the Ring-Opened Oxirane
                                  Biradical  . . . . . . . . . . . . . . . 23
                    Q. Teng and   
                    J. Feng and   
                     C. Sun and   
                   M. C. Zerner   Theoretical Predictions of the
                                  Structures and Electronic Spectra of
                                  ${\rm C}_{60}{\rm NH}^+_2$ with
                                  Comparisons with the Isoelectronic
                                  Molecules C$_{60}$O and C$_{60}$CH$_2$   35
                    Y. Wang and   
                        C. Deng   PHGLF Calculations of Heliumlike
                                  Three-Body Systems . . . . . . . . . . . 47
                   A. Kumar and   
                C. G. Mohan and   
                   P. C. Mishra   Hybridization Displacement Charge in
                                  Molecules and Its Effects on
                                  Electrostatic Potentials and Fields  . . 53
               F. S. Nandel and   
               A. Ahluwalia and   
                        A. Kaur   Conformational Structure of the
                                  Amphipathic Peptide Insecticide L-KALA   61
            M. Roychoudhury and   
                       D. Kumar   A Comparative Study of Crystal Packing
                                  vs. Conformational Energy of
                                  N-Acetyl-2,3-Didehydroproline  . . . . . 71

International Journal of Quantum Chemistry
Volume 55, Number 2, 1995

                      Anonymous   Diskette Submission Instructions . . . . I
              P.-O. Löwdin   The Historical Development of the
                                  Electron Correlation Problem . . . . . . 77
                     B. Kirtman   Local Quantum Chemistry: The Local Space
                                  Approximation for Mòller--Plesset
                                  Perturbation Theory  . . . . . . . . . . 103
                   P. R. Surjan   The Interaction of Chemical Bonds. IV.
                                  Interbond Charge Transfer by a
                                  Coupled-Cluster-Type Formalism . . . . . 109
             A. Zaitsevskii and   
                  J.-P. Malrieu   Second-Order Intermediate Hamiltonian
                                  Method: Pilot Applications to Vertical
                                  Excitations in $p$-Electron Systems  . . 117
               S. R. Hughes and   
                      U. Kaldor   The Coupled-Cluster Method in High
                                  Sectors of the Fock Space  . . . . . . . 127
                 P. Piecuch and   
                  R. Tobola and   
                      J. 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
              R. J. Gdanitz and   
                       R. Rohse   A Formulation of Multiple-Reference CI
                                  with Terms Linear in the Interelectronic
                                  Distances. II. An Alternative Ansatz . . 147
                   P. G. Szalay   Analytic Energy Derivatives for
                                  Coupled-Cluster Methods Describing
                                  Excited States: General Formulas and
                                  Comparison of Computational Costs  . . . 151
                 G. E. Scuseria   On the Connections Between
                                  Brueckner-Coupled-Cluster,
                                  Density-Dependent Hartree--Fock, and
                                  Density Functional Theory  . . . . . . . 165
                    G. Maroulis   Evaluating the Performance of Correlated
                                  Methods in Molecular Property
                                  Calculations: Pattern Recognition and
                                  Clustering in Spaces of Theoretical
                                  Descriptions . . . . . . . . . . . . . . 173
               R. F. Bishop and   
                    Y. Xian and   
                        C. Zeng   A Microscopic Coupled-Cluster Treatment
                                  of Electronic Correlations in Hubbard
                                  Models . . . . . . . . . . . . . . . . . 181
                P. Neogrady and   
                       M. Urban   Spin-Adapted Restricted Hartree--Fock
                                  Reference Coupled-Cluster Theory for
                                  Open Shell Systems: Noniterative Triples
                                  for Noncanonical Orbitals  . . . . . . . 187
               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

International Journal of Quantum Chemistry
Volume 55, Number 3, 1995

                G. L. Malli and   
              J. Styszynski and   
              A. B. F. Da Silva   Ab Initio Calculations of Relativistic
                                  and Electron Correlation Effects in
                                  Polyatomics Using the Universal Gaussian
                                  Basis Set: XeF$_2$ . . . . . . . . . . . 213
              J. Styszynski and   
                    G. L. Malli   Electron Correlation and Relativistic
                                  Effects in Xenon Tetrafluoride . . . . . 227
               I. G. Kaplan and   
              R. Santamaria and   
                      O. Novaro   Nonadditive Interactions and the
                                  Relative Stability of Neutral and
                                  Anionic Silver Clusters  . . . . . . . . 237
            P. M. Kozlowski and   
                   L. Adamowicz   Effective Nonadiabatic Calculations on
                                  the Ground State of the HD$^+$ Molecule  245
              M. C. Salazar and   
               A. De Castro and   
                  J. L. Paz and   
         G. H. F. Diercksen and   
                 A. J. Hernadez   Ab Initio Conformational Study of the CO
                                  \ldots H$_2$ Van der Waals Dimer . . . . 251
             M. Bittererova and   
                 H. Lischka and   
                    S. Biskupic   Ab Initio Calculation of Stationary
                                  Points for the Ground and the First
                                  Excited State of HCO . . . . . . . . . . 261
               K. Jankowski and   
                  P. Malinowski   Application of the Valence-Universal
                                  Coupled-Cluster Method Based on Various
                                  Model Spaces to 1S States of Be  . . . . 269
             S. Evangelisti and   
           G. L. Bendazzoli and   
                   L. Gagliardi   Complete Active-Space Configuration
                                  Interaction with Optimized Orbitals:
                                  Application to Li$_2$  . . . . . . . . . 277
                  A. Lisini and   
                     P. Decleva   The QDPT CI Approach for Excitation and
                                  Ionization Spectra: A Test on the CO
                                  Molecule . . . . . . . . . . . . . . . . 281
                     S. Pal and   
                K. B. Ghose and   
                    H.-D. Meyer   Electron Correlation Effects in Target
                                  Molecule in Low-Energy $e^- + {\rm N}_2$
                                  Scattering . . . . . . . . . . . . . . . 291

International Journal of Quantum Chemistry
Volume 55, Number 4, 1995

                      Anonymous   Diskette Submission Instructions . . . . I
                 D. Babi\'c and   
                N. Trinajsti\'c   Resonance Energies of Fullerenes with
                                  $4$-Membered Rings . . . . . . . . . . . 309--314
              T. R. Cundari and   
                          Y. Li   Effective Core Potential Modeling of
                                  Group IVA-Group IVB Chemical Vapor
                                  Deposition . . . . . . . . . . . . . . . 315
                      Y. Bu and   
                     Z. Cao and   
                        Z. 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
           G. L. Bendazzoli and   
                 S. Evangelisti   The PPP Model of Alternant Cyclic
                                  Polyenes with Modified Boundary
                                  Conditions . . . . . . . . . . . . . . . 347
               J. O. Morley and   
                 M. H. Charlton   Theoretical Studies on the Structure and
                                  Electronic Properties of
                                  3-Isothiazolones . . . . . . . . . . . . 361

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

                      Anonymous   Diskette Submission Instructions . . . . I
            P. M. Kozlowski and   
                   L. Adamowicz   Matrix Elements for $J_2$ and $J_z$
                                  Operators over Explicitly Correlated
                                  Cartesian Gaussian Functions . . . . . . 367
           G. H. Lushington and   
                 P. Bundgen and   
                       F. Grein   Ab Initio Study of Molecular $g$-Tensors 377
                 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
                     K. Jug and   
                B. Ahlswede and   
                    G. Geudtner   SINDO1 Calculations of Vibrational
                                  Frequencies of Adsorbed Molecules  . . . 411
                H. Vilanove and   
                       M. Jacon   Discrete Variable Representation Method
                                  Applied to the Determination of $J = 0$
                                  Vibrational Bound States of NO$_2$ . . . 419

International Journal of Quantum Chemistry
Volume 55, Number 6, 1995

      C. Cardenas-Lailhacar and   
                   M. C. Zerner   Searching for Transition States: The
                                  Line-Then-Plane (LTP) Approach . . . . . 429
             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
                F. De Proft and   
             W. Langenaeker and   
                   P. Geerlings   Acidity of First- and Second-Row
                                  Hydrides: Effects of Electronegativity
                                  and Hardness . . . . . . . . . . . . . . 459
                  V. Barone and   
                     S. Fliszar   Theoretical Energies of Representative
                                  Carbon-Carbon Bonds  . . . . . . . . . . 469
                P. Mohandas and   
            M. C. Shivaglal and   
           J. Chandrasekhar and   
                       S. Singh   Ab Initio Molecular Orbital Calculations
                                  on the Associated Complexes of Lithium
                                  Cyanide with Ammonia . . . . . . . . . . 477
                       Z.-H. Yu   An Atomic Interaction Energy Approach to
                                  the Reactivity of Aromatic Ring Toward
                                  Electrophilic Attack . . . . . . . . . . 485
              A. Fortunelli and   
                    O. Salvetti   Erratum --- An Analysis of the Integrand
                                  Occurring in Correlation Energy
                                  Functionals  . . . . . . . . . . . . . . 493


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

                      Anonymous   Diskette Submission Instructions . . . . I
                 E. S. Kryachko   On Wave-Function Correction to
                                  Hellmann--Feynman Force: Hartree--Fock
                                  Method . . . . . . . . . . . . . . . . . 3
                J. Delhalle and   
                       J. Cizek   Note on the Variation Step in the
                                  Iteration-Variation Approach:
                                  Illustration on the Hydrogen Atom  . . . 9
                      Y. Mo and   
                       Q. Zhang   Why N$_2$O$_2$ is cis While (CHO$_2$)
                                  is trans: MO and VB Studies  . . . . . . 19
                 P. Decleva and   
                  A. Lisini and   
                      M. Venuti   Accurate CI Expansion in a Spline Basis
                                  of the Helium Ground-State Wave Function 27
                   W-H Fang and   
                      X.-Z. You   Theoretical Study on the
                                  Photodecarboxylation Reaction of
                                  Methacrylic Acid in the Gas Phase  . . . 43
                S. Kristyan and   
                    J. A. Olson   Charge-Exchange in the Nonadiabatic Na/W
                                  Gas-Surface Reaction Using a Diabatic
                                  Representation . . . . . . . . . . . . . 51

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

                      Anonymous   Diskette Submission Instructions . . . . I
                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
                     J. Zhu and   
                    J-M Yan and   
                      D.-Y. Yan   Studies on the Structural Unit and
                                  Suspending Terminal Groups in the
                                  Quasi-One-Dimensional Periodic System    81
                    S. N. Datta   Near Dirac--Hartree--Fock Results for
                                  First-Row Atoms Calculated with GTO
                                  Basis Sets . . . . . . . . . . . . . . . 91
                   J. M. Cullen   A Rapid Generalized Valence-Bond
                                  Algorithm for Semiempirical NDDO
                                  Calculations . . . . . . . . . . . . . . 97
               B. S. Jursic and   
                 Z. 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

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

                      Anonymous   Diskette Submission Instructions . . . . I
               B. Jeziorski and   
                  J. Paldus and   
                   P. Jankowski   Unitary Group Approach to Spin-Adapted
                                  Open-Shell Coupled Cluster Theory  . . . 129
               F. J. Galvez and   
                      I. Porras   Properties of the Atomic Form Factor:
                                  Applications and Shell Structure . . . . 157
                   M. Gotoh and   
                    K. Mori and   
                        R. Itoh   Method of Computer Algebraic Calculation
                                  of the Matrix Elements in the Second
                                  Quantization Language  . . . . . . . . . 163
                 E. Ley-Koo and   
           S. Mateos-Cortes and   
                G. Villa-Torres   Vibrational Levels and Franck--Condon
                                  Factors of Diatomic Molecules via Morse
                                  Potentials in a Box  . . . . . . . . . . 175
                      M. Li and   
                          W. Fu   Electronic Structures of
                                  YBa$_2$Cu$_3$O$_y$ Doped by La . . . . . 187

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

                      Anonymous   Diskette Submission Instructions . . . . III
                   K. Burke and   
                   J. P. Perdew   Real-Space Analysis of the
                                  Exchange-Correlation Energy  . . . . . . 199
                  R. G. Pearson   The Principle of Maximum Physical
                                  Hardness . . . . . . . . . . . . . . . . 211
                       E. Engel   Density Functional Theory of Field
                                  Theoretical Systems  . . . . . . . . . . 217
                        A. Nagy   Coordinate Scaling and Adiabatic
                                  Connection Formula for Ensembles of
                                  Fractionally Occupied Excited States . . 225
                        W. Kohn   Density Functional Theory for Systems of
                                  Very Many Atoms  . . . . . . . . . . . . 229
                  J. J. Wlodarz   Density Functional Theory and Self-Dual
                                  Phase-Space Representations of Quantum
                                  Mechanics  . . . . . . . . . . . . . . . 233
                  A. Vieira and   
             M. Brajczewska and   
                    C. Fiolhais   Decay of Charged Stabilized Jellium
                                  Clusters . . . . . . . . . . . . . . . . 239
            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
                    M. H. March   Subtle Energies in Density Functional
                                  Theory, Correlation and Molecular
                                  Dissociation . . . . . . . . . . . . . . 257
                       V. Sahni   The Work Formalism of Electronic
                                  Structure  . . . . . . . . . . . . . . . 265
               E. V. Ludena and   
             R. Lopez-Boada and   
            J. E. Maldonado and   
              E. Valderrama and   
             E. S. Kryachko and   
                    T. Koga and   
                       J. Hinze   Local-Scaling Transformation Version of
                                  Density Functional Theory  . . . . . . . 285
                J. A. Pople and   
              P. M. W. Gill and   
                    N. C. Handy   Spin-Unrestricted Character of
                                  Kohn--Sham Orbitals for Open-Shell
                                  Systems  . . . . . . . . . . . . . . . . 303
              R. Santamaria and   
               I. G. Kaplan and   
                      O. Novaro   On the Test of Different Atomic Exchange
                                  Functionals  . . . . . . . . . . . . . . 307
          G. O. A. Janssens and   
           B. G. Baekelandt and   
                  H. Toufar and   
              W. J. Mortier and   
              R. A. Schoonheydt   On the Relation Between Electronic and
                                  Nuclear Vibrations via the Response
                                  Matrix Derived from Semiempirical
                                  Density Functional-Based Sensitivity
                                  Analysis . . . . . . . . . . . . . . . . 317
                   A. Savin and   
                     H. J. Flad   Density Functionals for the Yukawa
                                  Electron-Electron Interaction  . . . . . 327
           A. K. Theophilou and   
               N. I. Gidopoulos   Density Functional Theory for Excited
                                  States . . . . . . . . . . . . . . . . . 333
                   A. Zupan and   
                       M. Causa   Density Functional LCAO Calculations for
                                  Solids: Comparison Among Hartree--Fock,
                                  DFT Local Density Approximation, and DFT
                                  Generalized Gradient Approximation
                                  Structural Properties  . . . . . . . . . 337
                     L. J. Sham   Some Efforts Beyond the Local Density
                                  Approximation  . . . . . . . . . . . . . 345
             P. S. Svendsen and   
                   U. von Barth   On the Gradient Expansion of the
                                  Exchange Energy Within Linear Response
                                  Theory and Beyond  . . . . . . . . . . . 351
                     P. Ziesche   Correlation Strength and Information
                                  Entropy  . . . . . . . . . . . . . . . . 363
                   A. Holas and   
                    N. H. March   Exact Theorems Concerning Noninteracting
                                  Kinetic Energy Density Functional in D
                                  Dimensions and Their Implications for
                                  Gradient Expansions  . . . . . . . . . . 371
                    M. Levy and   
                     A. Gorling   New Exact Relations for Improving the
                                  Exchange and Correlation Potentials  . . 385
            A. K. Rajagopal and   
                     F. A. Buot   A Nonequilibrium Time-Dependent
                                  Functional Theory Based on Liouvillean
                                  Quantum Field Dynamics . . . . . . . . . 389
                  K. D. Sen and   
              T. V. Gayatri and   
             R. Krishnaveni and   
                  M. Kakkar and   
                  H. Toufar and   
          G. O. A. Janssens and   
           B. G. Baekelandt and   
          R. A. Schoonheydt and   
                  W. J. Mortier   Average Local Electrostatic Potential
                                  and the Core-Valency Separation in Atoms 399
                 R. F. W. Bader   Chemistry and the Near-Sighted Nature of
                                  the One-Electron Density Matrix  . . . . 409
              R. Santamaria and   
               I. G. Kaplan and   
                      O. Novaro   On the Test of Different Atomic Exchange
                                  Functionals  . . . . . . . . . . . . . . 421

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

                      Anonymous   Diskette Submission Instructions . . . . III
                     N. Sukumar   Density Functional Theory of Born
                                  Couplings: Consequences for Electron
                                  Flow in Jahn--Teller Molecules and
                                  Superconductors  . . . . . . . . . . . . 423--432
               R. Contreras and   
                   P. Perez and   
                      A. Aizman   A Density Functional Theory Formulation
                                  of the Reaction Field Model of Solvent
                                  Effects  . . . . . . . . . . . . . . . . 433
                       L. Hedin   Electron Correlation: Keeping Close to
                                  an Orbital Description . . . . . . . . . 445
               R. F. Nalewajski   Chemical Reactivity Concepts in Charge
                                  Sensitivity Analysis . . . . . . . . . . 453
           G. Schreckenbach and   
                 T. Ziegler and   
                          J. Li   The Implementation of Analytical Energy
                                  Gradients Based on a Quasi-Relativistic
                                  Density Functional Method: The
                                  Application to Metal Carbonyls . . . . . 477
  R. J. Yáñez and   
               J. C. Angulo and   
                   J. S. Dehesa   Information Entropies of Many-Electron
                                  Systems  . . . . . . . . . . . . . . . . 489
               J. A. Alonso and   
               L. C. Balbas and   
                       A. Rubio   Nonlocal Functionals for Exchange and
                                  Correlation in Density Functional
                                  Theory: Application to Atoms and to
                                  Small Atomic Clusters  . . . . . . . . . 499
                    J. Wang and   
                V. H. Smith Jr.   Fermi and Coulomb Holes of Molecules in
                                  Excited States . . . . . . . . . . . . . 509
                  M. Luders and   
                 E. K. U. Gross   Frequency-Dependent Linear Response of
                                  Superconducting Systems  . . . . . . . . 521
                    B. P. Zapol   Integral-Geometrical Consideration of
                                  Density Matrices . . . . . . . . . . . . 535
                 O. W. Day, Jr.   A Local One-Electron Operator for the
                                  Generalized-Overlap Amplitudes . . . . . 547
                 H. Gerwens and   
                         K. Jug   Modeling of the Mutual Molecular
                                  Polarization with an Electronegativity
                                  Equalization Approach  . . . . . . . . . 563
                 S. Tobisch and   
                      H. Boegel   Theoretical Studies of Organonickel
                                  Compounds. I. A Density Functional and
                                  Ab Initio HF Study . . . . . . . . . . . 575
              J. G. Aguilar and   
                 A. Mananes and   
                M. J. Lopez and   
              M. P. Iniguez and   
                   J. A. Alonso   Vibrational Frequencies of Sodium
                                  Clusters . . . . . . . . . . . . . . . . 589
           R. F. Nalewajski and   
                    A. 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
                L. Paglieri and   
                G. Corongiu and   
                   D. A. Estrin   Solvent Effects in Density Functional
                                  Calculations of Uracil and Cytosine
                                  Tautomerism  . . . . . . . . . . . . . . 615
                  E. Romera and   
               J. S. Dehesa and   
      R. J. Yáñez   The Weizsacker Functional: Some Rigorous
                                  Results  . . . . . . . . . . . . . . . . 627
                  J. Mrozek and   
                    A. Michalak   Chemical Reactivity Trends of Ergotamine
                                  and Butenolide from Electrostatic
                                  Potentials and Charge Sensitivities  . . 633
                   C. Adamo and   
                        J. Lelj   Stationary Point Structure and
                                  Energetics: Density Functional Study
                                  Including Solvent Effects on the
                                  Tautomerization of Formamide and
                                  2-Pyridone . . . . . . . . . . . . . . . 645


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

                      Anonymous   Diskette Submission Instructions . . . . I--I
              P. O. Löwdin   In Memory of Jean-Louis Calais . . . . . 1
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

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

                      Anonymous   Diskette Submission Instructions . . . . I
             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
             Barry G. Adams and   
                  E. J. Brandas   Algebraic Approach to Simple Quantum
                                  Systems  . . . . . . . . . . . . . . . . 259
                Janos Ladik and   
            Wolfgang Forner and   
                  E. J. Brandas   The Beginnings of Cancer in the Cell . . 261

International Journal of Quantum Chemistry
Volume 57, Number 3, 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

International Journal of Quantum Chemistry
Volume 57, Number 4, 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 $\cdots$ Ar$_2$ 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 (or 757--765??)
             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

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

                      Anonymous   Diskette Submission Instructions . . . . I
        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   H2O and H2 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 (\singlebondBe$_2$
                                  \singlebond)$_\infty$ chain  . . . . . . 871--879
                 David Fuks and   
                  Simon Dorfman   Phase Diagram of Atom-Vacancy Solid
                                  Solution . . . . . . . . . . . . . . . . 881--886
     Peter Miku\vsík and   
    \vSte\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

International Journal of Quantum Chemistry
Volume 57, Number 6, 1996

                      Anonymous   Diskette Submission Instructions . . . . XIII
                      Anonymous   Volume Table of Contents . . . . . . . . I
                 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
               G. C. Schatz and   
               M. A. Ratner and   
                   K. B. Whaley   Quantum Mechanics in Chemistry . . . . . 1131
                      Anonymous   Volume Title Page  . . . . . . . . . . . 1135


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

                      Anonymous   Diskette Submission Instructions . . . . I
                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

International Journal of Quantum Chemistry
Volume 58, Number 2, 1996

                      Anonymous   Diskette Submission Instructions . . . . I
                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

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

                      Anonymous   Diskette Submission Instructions . . . . I
             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
                  E. J. Weniger   Nonlinear Sequence Transformations: A
                                  Computational Tool for Quantum
                                  Mechanical and Quantum Chemical
                                  Calculations . . . . . . . . . . . . . . 319

International Journal of Quantum Chemistry
Volume 58, Number 4, 1996

                      Anonymous   Diskette Submission Instructions . . . . I
             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

International Journal of Quantum Chemistry
Volume 58, Number 5, 1996

                      Anonymous   Diskette Submission Instructions . . . . I
             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
            Siegmund Brandt and   
         Hans Dieter Dahmen and   
                     H. Carlsen   The Picture Book of Quantum Mechanics,
                                  2nd ed . . . . . . . . . . . . . . . . . 533
            M. P. Silverman and   
                    E. Sjoqvist   More than One Mystery: Explorations in
                                  Quantum Interference . . . . . . . . . . 535

International Journal of Quantum Chemistry
Volume 58, Number 6, 1996

                      Anonymous   Diskette Submission Instructions . . . . IX
                      Anonymous   Volume Table of Contents . . . . . . . . I
               C. J. Ballhausen   Overture . . . . . . . . . . . . . . . . 539
              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   Volume Title Page  . . . . . . . . . . . 733


International Journal of Quantum Chemistry
Volume 59, Number 1, 1996

                      Anonymous   Diskette Submission Instructions . . . . I
         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

International Journal of Quantum Chemistry
Volume 59, Number 2, 1996

                      Anonymous   Diskette Submission Instructions . . . . I
              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 $\cdots$ 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

International Journal of Quantum Chemistry
Volume 59, Number 3, 1996

                      Anonymous   Diskette Submission Instructions . . . . I
              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
            J. H. Seminario and   
                P. Politzer and   
                  S. B. Trickey   Modern Density Functional Theory --- A
                                  Tool for Chemistry, Vol 2 in the series
                                  ``Theoretical and Computational
                                  Chemistry''  . . . . . . . . . . . . . . 259

International Journal of Quantum Chemistry
Volume 59, Number 4, 1996

                      Anonymous   Diskette Submission Instructions . . . . I
             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

International Journal of Quantum Chemistry
Volume 59, Number 5, 1996

                      Anonymous   Diskette Submission Instructions . . . . I
               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

International Journal of Quantum Chemistry
Volume 59, Number 6, 1996

                      Anonymous   Diskette Submission Instructions . . . . VII
                      Anonymous   Volume Table of Contents . . . . . . . . I
      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
                F. Iachello and   
               R. D. Levine and   
                  J. Linderberg   Algebraic Theory of Molecules  . . . . . 503
              R. J. Gdanitz and   
                       R. Rohse   A Formulation of Multiple-Reference CI
                                  with Terms Linear in the Interelectronic
                                  Distances. II. An Alternative Ansatz . . 505
                      Anonymous   Volume Title Page  . . . . . . . . . . . 507


International Journal of Quantum Chemistry
Volume 60, Number 1, October 5, 1996

                      Anonymous   Diskette Submission Instructions . . . . I
                    D. Cook and   
                B. T. Sutcliffe   Roy McWeeny  . . . . . . . . . . . . . . 1
                    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

International Journal of Quantum Chemistry
Volume 60, Number 2, 1996

                      Anonymous   Diskette Submission Instructions . . . . I
             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
                 E. Lippert and   
             J. D. Macomber and   
                    L. J. Dunne   Dynamics During Spectroscopic
                                  Transitions-Basic Concepts . . . . . . . 709
                    D. A. Micha   \em Statistical Mechanics and
                                  Thermodynamics, Claude Garrod  . . . . . 711
             M. A. El-Sayed and   
                  I. Tanaka and   
                   Y. Molin and   
                   J. L. Krause   Ultrafast Processes in Chemistry and
                                  Photobiology . . . . . . . . . . . . . . 713

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

                      Anonymous   Diskette Submission Instructions . . . . I--I
                   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
                 H. O. Karlsson   \em Frontiers of Chemical Dynamics.
                                  Edited by E. Yurtsever . . . . . . . . . 789
              R. Bergström   \em Quantum Mechanical Electronic
                                  Structure Calculations with Chemical
                                  Accuracy. Edited by S. R. Langhoff . . . 791

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

                      Anonymous   Diskette Submission Instructions . . . . I--I
                  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
                     E. Deumens   Quaternionic Quantum Mechanics and
                                  Quantum Fields. By Stephen L. Adler  . . 941

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

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

                      Anonymous   Diskette Submission Instructions . . . . XIII--XIII
                      Anonymous   Volume Table of Contents . . . . . . . . I--I
                   M. Field and   
                         J. Gao   Report for the Joint CECAM-NSF Planning
                                  Meeting  . . . . . . . . . . . . . . . . 1093
         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   Volume Title Page  . . . . . . . . . . . 1201

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

                T. Levitina and   
             E. J. Brändas   Partial Waves in the Nonspherical Case   5
                  H. Kawabe and   
                   H. Nagao and   
                   K. Nishikawa   Path Integral Monte Carlo Method for Ab
                                  Initio Calculation . . . . . . . . . . . 11
                  M. J. Hagmann   Efficient Numerical Method for Finding
                                  the Initial Response of Quantum
                                  Processes to Changes in the Potential    19
           V. J. Zakrzewski and   
          O. Dolgounitcheva and   
                    J. V. Ortiz   Direct Algorithm for the Random-Phase
                                  Approximation  . . . . . . . . . . . . . 29
                      L. Rincon   Computation of Curve-Crossing Diagrams
                                  by Approximate Valence Bond Method . . . 37
                H. W. Jones and   
                     J. L. Jain   Evaluation of the Alpha-Function for
                                  Large Parameter Values . . . . . . . . . 45
                   H. Nagao and   
                  K. Kodama and   
                 Y. Shigeta and   
                   N. Nishikawa   Nonadiabatic Treatment of Molecular
                                  Systems by the Wavepackets Method  . . . 49
                J. M. Seminario   Calculation of Intramolecular Force
                                  Fields from Second-Derivative Tensors    59
                    W. H. Adams   Intermolecular Perturbation Theory:
                                  Renormalized Interaction Energies  . . . 67
                   H. Nagao and   
                  M. Nakano and   
                S. Yamanaka and   
                      S. Yamada   Many-Electron-Wavepackets Method . . . . 79
                     M. Nagaoka   Stochastic Path-Integral Method for
                                  Chemical Reaction Dynamics: Application
                                  to the Full 3D H$_3$ System  . . . . . . 91
               V. G. Koures and   
                   F. E. Harris   Sinc Collocation in Quantum Chemistry:
                                  Solving the Planar Coulomb Schrödinger
                                  Equation . . . . . . . . . . . . . . . . 99
                  S. Ten-No and   
                       S. Iwata   On Approximating Electron Repulsion
                                  Integrals with Linear Combination of
                                  Atomic-Electron Distributions  . . . . . 107
                  W. Wenzel and   
              M. M. Steiner and   
                   K. G. Wilson   Multireference Basis-Set Reduction . . . 113
                        A. Broo   Basis Set and Correlation Effects on
                                  Geometry of Octahedral Second-Row
                                  Transition-Metal Complexes . . . . . . . 119
                 J. C. Boettger   Gaussian Fitting Function Basis Sets for
                                  Crystalline Silicon: Bond-Centered
                                  $s$-Type vs. Site-Centered $f$-Type  . . 133
            J. M. Seminario and   
                P. Politzer and   
            H. J. M. Soscun and   
                 A. G. Zacarias   Reaction Energetics of Tetrahedrane and
                                  Other Hydrocarbons: Ab Initio and
                                  Density Functional Treatments  . . . . . 139
                     P. Ziesche   Attempts Toward a Pair Density
                                  Functional Theory  . . . . . . . . . . . 149
            O. V. Gritsenko and   
             R. Van Leeuwen and   
                 E. J. Baerends   On the Optimal Mixing of the Exchange
                                  Energy and the Electron-Electron
                                  Interaction Part of the
                                  Exchange-Correlation Energy  . . . . . . 163
                  L. Schulz and   
                   H. Chojnacki   Resemblance Analysis of Molecular
                                  Systems on the Grounds of DFT-Evaluated
                                  Parameters. Platinum Complexes and Their
                                  Anticancer Activity  . . . . . . . . . . 173
              M. Peterslika and   
                 E. K. U. Gross   Spin-Multiplet Energies from
                                  Time-Dependent Density Functional Theory 181
                      S. Ivanov   Simple Modification of the
                                  Lee--Yang--Parr Correlation Functional
                                  to Satisfy Exact Nonuniform Scaling
                                  Requirements . . . . . . . . . . . . . . 191
                  H. Boegel and   
                     S. Tobisch   DFT Calculations of Alternative
                                  Structures in the Allyl-Nickel Catalyzed
                                  Polymerization of Butadiene  . . . . . . 197
                A. Zacarias and   
                      M. Castro   Density Functional Study of Fe$_2$-N$_2$ 207
                 R. M. Sosa and   
                     P. Gardiol   Electronic Structure and Properties of
                                  MCO and M$_5$CO Carbonyls (M $=$ Fe, Ni,
                                  Cu) by Density Functional Methods  . . . 217
                O. Heinonen and   
                M. I. Lubin and   
                  M. D. Johnson   Ensemble Density Functional Theory for
                                  Inhomogeneous Fractional Quantum Hall
                                  Systems  . . . . . . . . . . . . . . . . 231
                  A. G. Eguiluz   Linear Response and Quasiparticle
                                  Calculations as Probes of the Kohn--Sham
                                  Eigenvalues in Metals  . . . . . . . . . 245
           H. F. M. DaCosta and   
                D. A. Micha and   
                       K. Runge   Intensity and Polarization of Light
                                  Emitted in Slow Ion-Atom Collisions  . . 257
                     H. Guo and   
                         L. Liu   Hybrid Quantum/Classical Studies of
                                  Photodissociation and Recombination of
                                  I$_2$(A) in Rare Gas Matrices: A Linear
                                  Chain Model  . . . . . . . . . . . . . . 267
                 L. Flamant and   
              J. G. Fripiat and   
                    J. Delhalle   Fourier Space for Accurate Ab Initio RHF
                                  Band Structure Calculations on Chainlike
                                  Systems  . . . . . . . . . . . . . . . . 275
                  G. P. Das and   
               A. T. Yeates and   
                    D. S. Dudis   Iodine-Doped Transpolyacetylene  . . . . 287
                 M. Deleuze and   
                    J. Delhalle   Theoretical Study of the X-ray
                                  Photoionization Spectra of
                                  Polycycloalkanes . . . . . . . . . . . . 293
                   G. A. Arteca   Molecular Shape Transitions in Grafted
                                  Polymers Under Geometrical Confinement   303
                 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 . . . . . . . . . . . . . . . . . 313
                  A. Vieira and   
                C. Fiolhais and   
             M. Brajczewska and   
                   J. P. Perdew   Self-Expansion and Compression of
                                  Charged Clusters of Stabilized Jellium   325
                N. H. March and   
               A. M. L. Nip and   
                J. A. Tuszynski   Free Energy in Relation to Order
                                  Parameter in Magnets and Pyroelectrics   337
                 A. T. Lino and   
            E. K. Takahashi and   
          L. M. R. Scolfaro and   
                    J. R. Leite   Behavior of Carriers in e-Doped Quantum
                                  Wells Under In-Plane Magnetic Fields . . 347
                  S.-L. Lee and   
                  M.-L. Sun and   
                     Z. Slanina   Computational Studies of Less Common
                                  Fullerene-Related Species  . . . . . . . 355
                  J.-M. Yan and   
                  C.-B. Zhu and   
                       Z.-J. Xu   Investigation on the Interaction and the
                                  Rotation of C$_{60}$ in Alkali-Doped
                                  Complexes ${\rm A}_x{\rm A}'_{3-x}{\rm
                                  C}_{60}$ (${\rm X} = 1, 2, 3$; ${\rm A},
                                  {\rm A}' =$ Alkali)  . . . . . . . . . . 365--371
              K. K. Stavrev and   
                    T. Tamm and   
                   M. C. Zerner   Comparison of Theoretical Models of
                                  Solvation  . . . . . . . . . . . . . . . 373
               R. A. McGill and   
                 J. K. Rice and   
           A. R. Baronavski and   
                 J. C. Owrutsky   Using Theoretical Descriptors to Model
                                  Solvent Effects in the Isomerization of
                                  cis-Stilbene . . . . . . . . . . . . . . 383
                H. Watanabe and   
                       S. Iwata   Does the Proton-Transfer Reaction Take
                                  Place in the Ground State of
                                  Phenol-(H$_2$O)$_4$ Clusters?  . . . . . 395
               T. N. Truong and   
               U. N. Nguyen and   
              E. V. Stefanovich   Generalized Conductor-like Screening
                                  Model (GCOSMO) for Solvation: An
                                  Assessment of Its Accuracy and
                                  Applicability  . . . . . . . . . . . . . 403
                    W. Tong and   
             R. C. Morrison and   
                      O. W. Day   Analysis of Chemical Bonding in C$_2$
                                  Using Dyson Orbitals . . . . . . . . . . 411
             R. J. Doerksen and   
                  A. J. Thakkar   Polarizabilities of Heteroaromatic
                                  Molecules: Azines Revisited  . . . . . . 421
                   L. Zhang and   
                     P. Winkler   Negative Hydrogen and Helium in a
                                  Variety of Debye Plasmas . . . . . . . . 431
             B. J. Costa Cabral   Condensed-Phase Effects on the
                                  Conformational Equilibrium of Ethylene
                                  Glycol . . . . . . . . . . . . . . . . . 439
                   F. Grein and   
                M. R. J. Hachey   The $a, a^*$ State in Formaldehyde and
                                  Thioformaldehyde . . . . . . . . . . . . 449
                E. A. Boudreaux   SCMEH-MO Calculations on Lanthanide
                                  Systems. III. Ln(CO)$_6$, Ln(OC)$_6$ (Ln
                                  $=$ Nd, Sm)  . . . . . . . . . . . . . . 461
           G. H. Lushington and   
                       F. Grein   The Electronic $g$-Tensor of MgF: A
                                  Comparison of ROHF and MRD-CI Level
                                  Results  . . . . . . . . . . . . . . . . 467
              S. Chelkowski and   
                 A. D. Bandrauk   Wave-Function Splitting Technique for
                                  Calculating Above-Threshold Ionization
                                  Electron Spectra . . . . . . . . . . . . 473
                   L. Huang and   
                   L. Massa and   
                       J. Karle   Kernel Projector Matrices for
                                  Leu$^1$-Zervamicin . . . . . . . . . . . 479
                 H. Koizumi and   
                    Y. Fukumoto   Fission of Metal Clusters: A Comparison
                                  of Jellium Model Calculations and Shell
                                  Correction Method Calculations . . . . . 489
                    C. Chen and   
                      K.-C. Sun   Comparisons of the Theoretical
                                  Calculation of Nitrogen Clusters by
                                  Semiempirical MO Method  . . . . . . . . 497
               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  . . . . . . . . . . . . . . 507
                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\vek 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\singlebond(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$^1$\singlebondzervamicin . . . . . . 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

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

                   M. Ramek and   
                   S. Tomic and   
                B. Kojic-Prodic   Comparative Ab Initio SCF Conformational
                                  Study of 4-Chloro-indole-3-acetic Acid
                                  and Indole-3-acetic Acid Phytohormones
                                  (Auxins) . . . . . . . . . . . . . . . . 3
                  N. S. Kim and   
                   Q. Jiang and   
                 P. R. Lebreton   UV Photoelectron and Ab Initio Quantum
                                  Mechanical Characterization of
                                  Nucleotides: The Valence Electronic
                                  Structure of Anionic
                                  2'-Deoxyadenosine-5'-phosphate . . . . . 11
                   H. Broch and   
                   A. Hamza and   
                   D. Vasilescu   Ab Initio Modeling of the Interaction
                                  Between Guanine-Cytosine Base Pair and
                                  Mustard Alkylating Agents  . . . . . . . 21
                   U. Maran and   
                M. Karelson and   
                A. R. Katritzky   A Comparative AM1 and Ab Initio Study of
                                  the Intramolecular Proton Transfer in
                                  Tautomeric Organic Compounds . . . . . . 41
             M. E. Brewster and   
                     E. Pop and   
                M.-J. Huang and   
                       N. Bodor   AM1-Based Model System for Estimation of
                                  Brain/Blood Concentration Ratios . . . . 51
             S. Priyadarshy and   
              D. N. Betatan and   
                   S. M. Risser   DNA Double-Helix-Mediated Long-Range
                                  Electron Transfer  . . . . . . . . . . . 65
         C. K. Bagdassarian and   
            B. B. Braunhelm and   
              V. L. Schramm and   
                 S. D. Schwartz   Quantitative Measures of Molecular
                                  Similarity: Methods to Analyze
                                  Transition-State Analogs for Enzymatic
                                  Reactions  . . . . . . . . . . . . . . . 73
              V. L. Schramm and   
           B. A. Horenstein and   
         C. K. Bagdassarian and   
                 S. D. Schwartz   Enzymatic Transition States and
                                  Inhibitor Design from Principles of
                                  Classical and Quantum Chemistry  . . . . 81
            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 . . . . . . . . 91
                     E. Pop and   
                 S. Rachwal and   
                 M. E. Brewster   Allylic Rearrangement of
                                  trans-Pinocarveol Esters . . . . . . . . 105
      C. M. R. De Sant'Anna and   
        R. B. De Alencastro and   
            C. R. Rodrigues and   
                    G. Barreito   A Semiempirical Study of Pyrazole
                                  Acylhydrazones as Potential Antimalarial
                                  Agents . . . . . . . . . . . . . . . . . 111
               S. P. Molnar and   
                     J. W. King   Correlation of Dermal Transport with
                                  Structure via the Integrated Molecular
                                  Transform  . . . . . . . . . . . . . . . 121
                M. Randi\'c and   
                      G. Krilov   Bond Profiles for Cuboctahedron and
                                  Twist Cuboctahedron  . . . . . . . . . . 127
              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


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

                      Anonymous   Diskette Submission Instructions . . . . I--I
                  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

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

                      Anonymous   Diskette Submission Instructions . . . . I--I
            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

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

                      Anonymous   Diskette Submission Instructions . . . . I--I
            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 ${\rm CoAl}_2{\rm
                                  Cl}_8(g)$  . . . . . . . . . . . . . . . 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

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

                      Anonymous   Guidelines for Electronic Submission . . I--I
                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

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

                      Anonymous   Guidelines for Electronic Submission . . I--I
     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 Mei\ssner 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

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

                      Anonymous   Guidelines for Electronic Submission . . XIII--XIII
                      Anonymous   Volume Table of Contents . . . . . . . . I--I
               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   Volume Title Page  . . . . . . . . . . . 1003


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

                      Anonymous   Guidelines for Electronic Submission . . I
            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

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: \em Molecular and
                                  Biomolecular Electronics, Robert R.
                                  Birge, Ed. . . . . . . . . . . . . . . . 237--238

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

                      Anonymous   Guidelines for Electronic Submission . . i
                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

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

                      Anonymous   Guidelines for Electronic Submission . . i
                 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 \em 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 Ptn Clusters ($n = 2$--$12$)  . . . . 427--436
             Fu Qiang Huang and   
                   Au Chin Tang   Dihedral Fullerenes: Open, Closed, and
                                  Pseudoclosed Shell . . . . . . . . . . . 437--446

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

                      Anonymous   Guidelines for Electronic Submission . . i
   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

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, May 15, 1997

                      Anonymous   Guidelines for Electronic Submission . . I
           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

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

                      Anonymous   Guidelines for Electronic Submission . . XI
                      Anonymous   Volume Table of Contents . . . . . . . . I
      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   Volume Title Page  . . . . . . . . . . . 1135


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   HNNH$_3$, A New Possible Isomer of
                                  N$_2$H$_4$: An Ab Initio Study . . . . . 447--452
             Kiyoshi Tanaka and   
                 Helge Johansen   On the electronic structure of
                                  Cu(H$_2$O)$_6$$^{2+}$  . . . . . . . . . 453--458
                Shu-Hui Cai and   
                   Chun-Wan Liu   Studies on the Band Structures of Some
                                  Low-Temperature Superconductors  . . . . 459--472
                 E. B. Starikov   Polyiodide Chains in Crystalline Organic
                                  Iodides: Ab Initio Hartree--Fock Crystal
                                  Orbital Study  . . . . . . . . . . . . . 473--479
                   V. Gineityte   Interpretation of Energy Bands of
                                  Polyethylene in Terms of Effective
                                  Interactions Between First- and
                                  Second-Neighboring CH$_2$ Groups . . . . 481--494

International Journal of Quantum Chemistry
Volume 64, Number 5, September 15, 1997

                   K. Runge and   
                    J. R. Sabin   Introduction to the Workshop on
                                  Properties of Molecules in Strong
                                  Magnetic Fields  . . . . . . . . . . . . 495--496
                      Anonymous   List of participants . . . . . . . . . . 497--499
              P. Schmelcher and   
                L. S. Cederbaum   Molecules in Strong Magnetic Fields:
                                  Some Perspectives and General Aspects    501--511
          Yu. P. Kravchenko and   
                 M. A. Liberman   Application of Gaussian-Type Basis Sets
                                  to Ab Initio Calculations in Strong
                                  Magnetic Fields  . . . . . . . . . . . . 513--522
           Matthew D. Jones and   
              Gerardo Ortiz and   
              David M. Ceperley   Many-Body Approaches to Atoms and
                                  Molecules in External Magnetic Fields    523--552
                  P. Schmelcher   Exploring the Topology of Potential
                                  Energy Surfaces of the H$_2^+$ Ion in
                                  the Presence of a Strong Magnetic Field  553--560
                Keith Runge and   
                  John R. Sabin   Electronic Properties of H$_2^+$, H$_2$,
                                  and LiH in High Magnetic Fields  . . . . 561--570
                      Remy Jost   Magnetic Field Control of Molecular
                                  Dissociation Energies  . . . . . . . . . 571--580
                 Brian Kendrick   The Effects of Pseudomagnetic Fields in
                                  Molecular Spectra and Scattering . . . . 581--597
       William A. Parkinson and   
                Jens Oddershede   Response Function Analysis of Magnetic
                                  Optical Rotation . . . . . . . . . . . . 599--605
         Andrew W. Maverick and   
               Leslie G. Butler   Chemical Systems for Exploration of High
                                  Magnetic Field Effects . . . . . . . . . 607--611
   André D. Bandrauk and   
                    J. Ruel and   
                    Tao Zuo and   
                     Hengtai Yu   Controlling Electrons with Intense Laser
                                  and Magnetic Fields  . . . . . . . . . . 613--617
          Johndale C. Solem and   
            Maurice G. Sheppard   Experimental Quantum Chemistry at
                                  Ultrahigh Magnetic Fields: Some
                                  Opportunities  . . . . . . . . . . . . . 619--628
                 N. S. Sullivan   Molecular Spectroscopy at Very High
                                  Magnetic Fields  . . . . . . . . . . . . 629--633
              James W. King and   
              Stephen P. Molnar   Correlation of Organic Diamagnetic
                                  Susceptibility with Structure via the
                                  Integrated Molecular Transform . . . . . 635--645

International Journal of Quantum Chemistry
Volume 64, Number 6, September 20, 1997

                      Anonymous   Volume Table of Contents . . . . . . . . I
                    H. Le Rouzo   Multipole Expansion of Cartesian
                                  Gaussian Orbitals About a New Origin . . 647--653
                N. M. Avram and   
          Gh. E. Dr\uag\uanescu   Franck--Condon Factors for the Morse
                                  Potential  . . . . . . . . . . . . . . . 655--660
               Yi-Xuan Wang and   
                Yu-Xiang Bu and   
                  Cong-Hao Deng   Effect of Different Subsets on
                                  Convergence Patterns of Hyperspherical
                                  Harmonic Expansion for the S States of
                                  the Helium Atom  . . . . . . . . . . . . 661--668
            Zbigniew Zimpel and   
                  Paul G. Mezey   Molecular Geometry and Symmetry from a
                                  Differential Geometry Viewpoint  . . . . 669--678
             Thomas Krüger   EPR Correlations in the Molecular Domain 679--687
           R. H. Abu Eittah and   
                M. M. Hamed and   
                  A. A. Mohamed   Electronic Absorption Spectra of Some
                                  Nicotinamides and Nicotinic Acids.
                                  Molecular Orbital Treatment  . . . . . . 689--701
                        Ming Li   Role of oxygen content in electronic
                                  structures of Ba$_{0.6}$ K$_{0.4}$
                                  BiO$_{3-\delta}$ . . . . . . . . . . . . 703--710
              Ming-Ju Huang and   
              John D. Watts and   
                 Nicholas Bodor   Theoretical studies of inclusion
                                  complexes of $\beta$-cyclodextrin with
                                  methylated benzoic acids . . . . . . . . 711--719
              Johan Wouters and   
     François Durant and   
        Beno\^\it Champagne and   
        Jean-Marie André   Electronic Properties of Flavins:
                                  Implications on the Reactivity and
                                  Absorption Properties of Flavoproteins   721--733
                 E. R. Pike and   
                  S. Sarkar and   
                     E. Deumens   The Quantum Theory of Radiation  . . . . 735--735
                      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  . . . . . . 737--737
                      Anonymous   Volume Title Page  . . . . . . . . . . . 739


International Journal of Quantum Chemistry
Volume 65, Number 1, 1997

                 John L. Graves   Generalized Double Exponential Potential
                                  Functions for Diatomic Molecules . . . . 1--8
                  S. S\vuba and   
                M. A. Whitehead   Spontaneous Symmetry Breaking and
                                  Electron Correlation . . . . . . . . . . 9--17
                Siqun Huang and   
              Jonathan E. Kenny   A method to evaluate the Sachs formula   19--36
            L. F. Chibotaru and   
                    F. Cimpoesu   Vibronic Instability of Molecular
                                  Configurations in, the
                                  Hartree--Fock--Roothaan Approximation    37--48
         Alexander A. Tulub and   
      Evgenii K. Skaletskii and   
           Vassilii E. Stefanov   Quantum Field Lability Indexes of
                                  Ligands for Predicting Some Properties
                                  of Platinum Complexes  . . . . . . . . . 49--57
          E. Buendía and   
        F. J. Gálvez and   
                       A. Sarsa   Hartree--Fock wave functions with a
                                  modified GTO basis for atoms . . . . . . 59--64
              Ramon M. Sosa and   
               Patricia Gardiol   Electronic Structure and Properties of
                                  the Carbonyls TiCO, and Ti$_7$CO and
                                  Carbenes TiCH$_2$ and Ti$_7$CH$_2$ by
                                  Density Functional Methods . . . . . . . 65--73
               Branko S. Jursic   An Accurate Evaluation of Activation
                                  Barriers for Hydrogen Abstraction
                                  Reactions with Becke's 88 Density
                                  Functional Theory and High-Level G1 and
                                  G2 Ab Initio Methods . . . . . . . . . . 75--82
            Stefano Evangelisti   An ab initio study of the N$_8$ C$_{12}$
                                  heterofullerene  . . . . . . . . . . . . 83--88
                Benhui Yang and   
                Shenglu Lin and   
                  Shiliang Ding   Semiclassical Calculation of Rotational
                                  Excitation of Atom-Symmetric Top
                                  Scattering . . . . . . . . . . . . . . . 89--96

International Journal of Quantum Chemistry
Volume 65, Number 2, 1997

               C. Valdemoro and   
     M. P. De Lara-Castells and   
              R. Bochicchio and   
                E. Perez-Romero   Relevant Space Within the Spin-Adapted
                                  Reduced Hamiltonian Theory. I. Study of
                                  the BH Molecule  . . . . . . . . . . . . 97--105
               C. Valdemoro and   
     M. P. De Lara-Castells and   
              R. Bochicchio and   
         E. Pérez-Romero   Relevant space within the spin-adapted
                                  reduced Hamiltonian theory. II. Study of
                                  the $\pi$ cloud in benzene and
                                  naphthalene  . . . . . . . . . . . . . . 107--119
       Juan Carlos Paniagua and   
                  Albert Moyano   Localization-Consistent Electronic
                                  Energy Partitions  . . . . . . . . . . . 121--126
               S. Kh. Samvelyan   $N$-Representability of Diagonal
                                  Elements of Second-Order Reduced Density
                                  Matrices . . . . . . . . . . . . . . . . 127--142
      Herbert F. M. Dacosta and   
                Milan Trsic and   
               Alfredo M. Simas   Hydrogen-Type Orbitals in Terms of
                                  Gaussian Functions . . . . . . . . . . . 143--150
              Dage Sundholm and   
              Edgar Ottschofski   Relativistic multiconfiguration
                                  Hartree--Fock by means of direct
                                  perturbation theory  . . . . . . . . . . 151--158
                 Daren Guan and   
              Shiliang Ding and   
                Benhui Yang and   
                     Xizhang Yi   Lie algebraic approach to the collinear
                                  collisions between two diatomic
                                  molecules  . . . . . . . . . . . . . . . 159--165
 Luis Serrano-Andrés and   
    Markus P. Fülscher and   
          Gunnar Karlström   Solvent Effects on Electronic Spectra
                                  Studied by Multiconfigurational
                                  Perturbation Theory  . . . . . . . . . . 167--181
               O. V. Sizova and   
           V. I. Baranovski and   
              N. V. Ivanova and   
                    A. I. Panin   Electronic Structure and Spectra of
                                  Ruthenium Binuclear Complexes: Localized
                                  Versus Delocalized Model . . . . . . . . 183--193
               Stanislav Ivanov   Erratum: Simple modification of the
                                  Lee--Yang--Parr correlation functional
                                  to satisfy exact nonuniform scaling
                                  requirements . . . . . . . . . . . . . . 195--195

International Journal of Quantum Chemistry
Volume 65, Number 3, 1997

               Kakali Datta and   
              Asok K. Mukherjee   Method for construction of
                                  characteristic polynomials via graph
                                  linearization  . . . . . . . . . . . . . 199--204
                 J. Morales and   
          J. J. Peña and   
                P. Portillo and   
                  G. Ovando and   
                      V. Gaftoi   Generalization of the Blanchard's rule   205--211
            Alejandro Saenz and   
            Tanja Asthalter and   
                   Wolf Weyrich   Methods for the calculation of
                                  spherically averaged Compton profiles
                                  with GTOs  . . . . . . . . . . . . . . . 213--223
               Maria Barysz and   
          Andrzej J. Sadlej and   
               Jaap G. Snijders   Nonsingular two/one-component
                                  relativistic Hamiltonians accurate
                                  through arbitrary high order in
                                  $\alpha^2$ . . . . . . . . . . . . . . . 225--239
               R. L. Pavlov and   
                 J. Maruani and   
             Ya. I. Delchev and   
                     R. McWeeny   Density functional theory for open-shell
                                  systems using a local-scaling
                                  transformation scheme. I. Single-density
                                  energy functional  . . . . . . . . . . . 241--256
               R. L. Pavlov and   
            F. E. Zakhariev and   
              A. I. Delchev and   
                     J. Maruani   Density functional theory for open-shell
                                  systems using a local-scaling
                                  transformation scheme. II.
                                  Euler--Lagrange equation for $f(r)$
                                  versus that for $\rho(r)$  . . . . . . . 257--268
                 E. Ley-Koo and   
   K. P. Volke-Sepúlveda   The helium atom in a semi-infinite space
                                  limited by a paraboloidal boundary . . . 269--275
                J. G. Ramos and   
         A. R. Vasconcellos and   
                  Roberto Luzzi   Physicochemical aspects of an industrial
                                  process  . . . . . . . . . . . . . . . . 277--285

International Journal of Quantum Chemistry
Volume 65, Number 4, 1997

               F. A. Matsen and   
                 L. L. Campbell   The Freeon Theory of Magnetism. I. The
                                  Heisenberg Interaction . . . . . . . . . 287--297
               F. A. Matsen and   
                 L. L. Campbell   The Freeon Theory of Magnetism. II.
                                  Molecular Magnets  . . . . . . . . . . . 299--304
              Pancracio Palting   Harmonic Oscillator Tensors. IV. A
                                  Tensorial Approach to Internal Rotations
                                  in Molecules . . . . . . . . . . . . . . 305--315
               Amlan K. Roy and   
               Ranbir Singh and   
                      B. M. Deb   Density Functional Calculations on
                                  Triply Excited States of Lithium
                                  Isoelectronic Sequence . . . . . . . . . 317--332
       Michael C. Böhm and   
            Joachim Schulte and   
       Johannes Schütt and   
     Thomas Schedel-Niedrig and   
              Harald Werner and   
            Robert Schlögl   Ba$_x$C$_{60}$ fullerides: $\pi$
                                  Electronic peculiarities of the C$_{60}$
                                  molecule and their consequences for the
                                  solid state  . . . . . . . . . . . . . . 333--373
                   Olle Matsson   Book Review: \em The reaction path in
                                  chemistry: current approaches and
                                  perspectives, D. Heidrich, Editor  . . . 375--375

International Journal of Quantum Chemistry
Volume 65, Number 5, December 5, 1997

            N. Y. Öhrn and   
                J. R. Sabin and   
                   M. C. Zerner   Introduction . . . . . . . . . . . . . . 377--377
          Gérard G. Emch   Foundations of Quantum Mechanics:
                                  Building on von Neumann's Heritage . . . 379--387
               William G. Faris   Does Quantum Probability Predict
                                  Frequency? . . . . . . . . . . . . . . . 389--398
             Michael E. Kellman   Nonrigid Systems in Chemistry: A Unified
                                  View . . . . . . . . . . . . . . . . . . 399--409
            Norman H. March and   
                     Sabre Kais   Kinetic Energy Functional Derivative for
                                  the Thomas--Fermi Atom in $D$ Dimensions 411--413
            N. Trinajsti\'c and   
               S. Nikoli\'c and   
                   Z. Mihali\'c   On Computing the Molecular Detour Matrix 415--419
                D. J. Klein and   
                     H. Zhu and   
                 R. Valenti and   
              M. A. Garcia-Bach   Many-Body Valence-Bond Theory  . . . . . 421--438
            David L. Cooper and   
    Thorstein Thorsteinsson and   
                 Joseph Gerratt   Fully Variational Optimization of Modern
                                  VB Wave Functions Using the CASVB
                                  Strategy . . . . . . . . . . . . . . . . 439--451
Daniel Sánchez-Portal and   
       Pablo Ordejón and   
             Emilio Artacho and   
           José M. Soler   Density-Functional Method for Very Large
                                  Systems with LCAO Basis Sets . . . . . . 453--461
          O. Dolgounitcheva and   
           V. G. Zakrzewski and   
                    J. V. Ortiz   Comparison of Electron Propagator
                                  Methods for Calculating Electron
                                  Detachment Energies of Anions  . . . . . 463--469
                  H. Kawabe and   
                  K. Kodama and   
                   H. Nagao and   
                   K. Nishikawa   Finite Temperature Ab Initio Calculation
                                  by Path Integral Monte Carlo Method  . . 471--476
                 Thomas L. Beck   Real-Space Multigrid Solution of
                                  Electrostatics Problems and the
                                  Kohn--Sham Equations . . . . . . . . . . 477--486
                R. Lefebvre and   
                       A. Palma   Floquet Quasi-Energies and
                                  Eigenfunctions of the Parabolic Barrier  487--497
   Katarzyna Tkacz-\'Smiech and   
                     W. S. Ptak   Maximum Principles in DFT from
                                  Reciprocal Variational Problem . . . . . 499--501
              S. Chelkowski and   
                   C. Foisy and   
                 A. D. Bandrauk   Exact Numerical Calculations of
                                  Dissociative-ionization of Molecular
                                  ions in Intense Laser Fields:
                                  Non-Born--Oppenheimer Dynamics . . . . . 503--512
               Song-Tao Dai and   
                  Peter Winkler   A Quadrature Formula for Correlation
                                  Integrals  . . . . . . . . . . . . . . . 513--518
              Gustavo A. Arteca   Shape Transitions in Polymer Mushrooms
                                  Compressed by a Finite-Size Obstacle . . 519--530
                J. Bernholc and   
               E. L. Briggs and   
             D. J. Sullivan and   
               C. J. Brabec and   
     M. Buongiorno Nardelli and   
               K. Rapcewicz and   
                  C. Roland and   
                     M. Wensell   Real-Space Multigrid Methods for
                                  Large-Scale Electronic Structure
                                  Problems . . . . . . . . . . . . . . . . 531--543
          Yasuyuki Ishikawa and   
                     Konrad Koc   Relativistic Many-Body Perturbation
                                  Calculations for Zn and Cd and Their
                                  Singly Ionized Ions  . . . . . . . . . . 545--554
                 Donald R. Beck   Hyperfine Structure Constants of $(d +
                                  s)^3$ States in La I and the Zr II and
                                  Hf II Isoelectronic Sequences  . . . . . 555--564
           Jonathan C. Boettger   Scalar-relativistic LCGTO DFT
                                  calculations for atoms using the
                                  Douglas--Kroll transformation  . . . . . 565--574
             S. Kotochigova and   
                  H. Levine and   
                    I. Tupitsyn   Correlated Relativistic Calculation of
                                  the Giant Resonance in the Gd$_3^+$
                                  Absorption Spectrum  . . . . . . . . . . 575--584
             Joseph M. Paikeday   Effective Potential for $e$-Atom
                                  Scattering by DCS Minimization at
                                  Intermediate Energies  . . . . . . . . . 585--590
     Charles A. Weatherford and   
                   Mei Dong and   
                 Bidhan C. Saha   Low-energy electron scattering from a
                                  model H$_2$ potential using finite
                                  elements in two dimensions . . . . . . . 591--600
                T. Levitina and   
             E. J. Brändas   Scattering by a Potential Separable in
                                  Ellipsoidal Coordinates  . . . . . . . . 601--608
           Jerzy Cioslowski and   
                      Xiang Gao   Transannular interactions in
                                  S$_8$$^{2+}$ and Se$_8$$^{2+}$: Reality
                                  or artifact? . . . . . . . . . . . . . . 609--616
                      O. Atabek   Laser-induced alignment dynamics in
                                  multiphoton dissociation of H$_2^+$  . . 617--624
             J. R. Sambrano and   
           J. Andrés and   
          A. Beltrán and   
              F. R. Sensato and   
                E. R. Leite and   
        F. M. L. G. Stamato and   
                       E. Longo   An ab initio study of oxygen vacancies
                                  and doping process of Nb and Cr atoms on
                                  TiO$_2$ (110) surface models . . . . . . 625--631
                    K. Fink and   
                    C. Wang and   
                   V. Staemmler   Ab initio calculations of the magnetic
                                  exchange coupling in sulfur-bridged
                                  binuclear Ni(II) complexes . . . . . . . 633--641
           William R. Rocha and   
           Wagner B. De Almeida   Reaction path for the insertion reaction
                                  of SnCl$_2$ into the Pt\singlebondCl
                                  bond: An ab initio study . . . . . . . . 643--650
                  G. P. Das and   
                    D. S. Dudis   Study of Ground and Excited States of
                                  Doped Polyacetylene  . . . . . . . . . . 651--654
  J. Hernández-Rojas and   
                    A. Ruiz and   
           J. Bretón and   
           J. M. Gomez Llorente   Free and hindered rotations in
                                  endohedral C$_{60}$ fullerene complexes  655--663
            Takao Kobayashi and   
            Kotoku Sasagane and   
              Kizashi Yamaguchi   Calculation of Frequency-Dependent
                                  Polarizabilities for Open-Shell Systems
                                  at the Second-Order Mòller--Plesset
                                  Perturbation Theory Level Based on the
                                  Quasi-Energy Derivative Method . . . . . 665--677
            Denis Jacquemin and   
        Beno\^\it Champagne and   
        Jean-Marie André   Electron Correlation Effects upon the
                                  Static (Hyper)polarizabilities of
                                  Push-Pull Conjugated Polyenes and
                                  Polyynes . . . . . . . . . . . . . . . . 679--688
            Beno\^\it Champagne   Vibrational Versus Electronic First
                                  Hyperpolarizabilities of Mono- and
                                  Disubstituted Benzenes: An Ab Initio
                                  Coupled Hartree--Fock Investigation  . . 689--696
               Hidemi Nagao and   
                  Koji Ohta and   
           Masayoshi Nakano and   
              Kizashi Yamaguchi   Theoretical Studies of Second
                                  Hyperpolarizability by Path Integral
                                  Method: Effects of External Magnetic
                                  Field  . . . . . . . . . . . . . . . . . 697--707
João M. Marques Cordeiro   C\singlebondH\dottedbondO and
                                  N\singlebondH\dottedbondO hydrogen bonds
                                  in liquid amides investigated by Monte
                                  Carlo simulation . . . . . . . . . . . . 709--717
        Mónica Oliva and   
           Vicent S. Safont and   
         Juan Andrés and   
            Raquel Castillo and   
                Vicente Moliner   Understanding the Mechanism of the
                                  Addition of Organomagnesium Reagents to
                                  2-Hydroxypropanal: An Ab Initio
                                  Molecular Orbital Analysis . . . . . . . 719--728
                R. Castillo and   
           J. Andrés and   
                 V. Moliner and   
               V. S. Safont and   
                       M. Oliva   A semiempirical study on the
                                  ring-opening process for the
                                  cyclopropanone,
                                  2,2-dimethylcyclopropanone,
                                  trans-2,3-di-tert-butylcyclopropanone, and spiro(bicyclo[2.2.1]heptane-2.1$\prime$-cyclopropan)-2$\prime$-one systems in solution  729--738
                    Shogo Sakai   Ab Initio Studies on the Ziegler-Natta
                                  Polymerization Mechanisms of Ethylene
                                  and Propylene. Role of Cocatalysis and
                                  Stereoregulation . . . . . . . . . . . . 739--747
         Jorge M. Seminario and   
                  James M. Tour   Systematic study of the lowest energy
                                  states of Au$_n$ $(n = 1{\rm --}4)$
                                  using DFT  . . . . . . . . . . . . . . . 749--758
                Leonid Gorb and   
              Jerzy Leszczynski   Ab Initio Prediction of the Geometry and
                                  IR Frequencies of the Mono- and
                                  Dihydrated Complexes of the
                                  Oxo-amino-Tautomers of Guanine . . . . . 759--765
                     M. A. Mora   A Molecular Orbital Study of the
                                  Dimerization Process of Vinyl Monomers   767--785
          Yasunori Yoshioka and   
          Tsunaki Tsunesada and   
          Kizashi Yamaguchi and   
                     Isao Saito   CASSCF, MP2, and CASMP2 Studies on
                                  Addition Reaction of Singlet Molecular
                                  Oxygen to Ethylene Molecule  . . . . . . 787--801
            Gerhard Bischof and   
       Alexander Silbernagl and   
          Kersti Hermansson and   
                 Michael Probst   Quantum Chemical Study of the Molecular
                                  Dynamics of Hydrated Li+ and Be$_2^+$
                                  Cations  . . . . . . . . . . . . . . . . 803--816
       Attila Kovács and   
         Gábor I. Csonka   Vibrational analysis of TeCl$_4$. II. A
                                  Hartree--Fock, MP2, and density
                                  functional study . . . . . . . . . . . . 817--826
                   John D. Head   Computation of Vibrational Frequencies
                                  for Adsorbates on Surfaces . . . . . . . 827--838
          Hiroshi Nakatsuji and   
               Zhen-Ming Hu and   
                   Hiromi Nakai   Theoretical Studies on the Catalytic
                                  Activity of Ag Surface for the Oxidation
                                  of Olefins . . . . . . . . . . . . . . . 839--855
                Mark J. Hagmann   Simulations of Laser-Assisted Field
                                  Emission Within the Local Density
                                  Approximation of Kohn--Sham
                                  Density-Functional Theory  . . . . . . . 857--865
      Esther Agacino Valdes and   
           Pablo De La Mora and   
              Miguel Castro and   
                   Jaime Keller   Theoretical Calculation of Carbon
                                  Clusters . . . . . . . . . . . . . . . . 867--875
       Krassimir K. Stavrev and   
              Michael C. Zerner   Spin-averaged Hartree--Fock procedure
                                  for spectroscopic calculations: The
                                  absorption spectrum of Mn$^2$$^+$ in ZnS
                                  crystals . . . . . . . . . . . . . . . . 877--884
            Kaline Coutinho and   
              Sylvio Canuto and   
                   M. C. Zerner   Calculation of the Absorption Spectrum
                                  of Benzene in Condensed Phase. A Study
                                  of the Solvent Effects . . . . . . . . . 885--891
        Alexander Solomatin and   
                   Viraht Sahni   Structure of the Correlation-Kinetic
                                  Component of the Kohn--Sham Exchange
                                  Potential in Atoms and at Metal Surfaces 893--906
                    N. H. March   Forces Between Atoms and Atomic Planes
                                  in Condensed Metallic Phases and in
                                  Semiconducting Silicon . . . . . . . . . 907--917
       Ramón M. Sosa and   
           Patricia Gardiol and   
               Gerardo Beltrame   A Theoretical Study of the Electronic
                                  Structure of Transition-Element Carbides
                                  MnC (M = Fe, Ni, Cu, $n = 1, 5$; and M =
                                  Ti, $n = 1, 7$) and Their Interactions
                                  with an O Atom by DFT Methods  . . . . . 919--928
             James W. Dufty and   
              Chang Sub Kim and   
             Michael Bonitz and   
                    Rolf Binder   Density Matrix Methods for Semiconductor
                                  Coulomb Dynamics . . . . . . . . . . . . 929--940
                    R. Mota and   
                 P. Piquini and   
              T. M. Schmidt and   
                      A. Fazzio   Electronic and Structural Properties of
                                  Defects in c-BN  . . . . . . . . . . . . 941--946
               Hidemi Nagao and   
              Masaki Mitani and   
          Masamichi Nishino and   
          Yasunori Yoshioka and   
              Kizashi Yamaguchi   Possibilities of Charge- and/or
                                  Spin-Mediated Superconductors and
                                  Photo-induced Superconductors in the
                                  Intermediate Region of Metal-insulator
                                  Transitions  . . . . . . . . . . . . . . 947--964
        Fedor N. Dzegilenko and   
                 Jianxin Qi and   
                 Joel M. Bowman   Two Novel Applications of Shepard-Type
                                  Interpolation for Polyatomic Systems:
                                  Reduced Dimensionality HOCO and Full
                                  Dimensionality Ar-HCO  . . . . . . . . . 965--973
            Ilya V. Yudanov and   
       Vladimir A. Nasluzov and   
       Konstantin M. Neyman and   
              Notker Rösch   Density functional cluster description
                                  of ionic materials: Improved boundary
                                  conditions for MgO clusters with the
                                  help of cation model potentials  . . . . 975--986
          Michael T. Benson and   
              Thomas R. Cundari   Late Transition-Metal Multiple Bonding:
                                  Platinum Phosphinidenes and Ruthenium
                                  Alkylidenes  . . . . . . . . . . . . . . 987--996
                   L. E. Porter   Bethe--Bloch stopping power parameters
                                  for polystyrene, kapton, and mylar . . . 997--1003

International Journal of Quantum Chemistry
Volume 65, Number 6, 1997

                      Anonymous   Published Symposia . . . . . . . . . . . XIII
                      Anonymous   Volume Table of Contents . . . . . . . . I
            N. Y. Öhrn and   
                J. R. Sabin and   
                   M. C. Zerner   Introduction . . . . . . . . . . . . . . 1031--1031
              Michael Ramek and   
        Anne-Marie Kelterer and   
                Sonja Nikoli\'c   Ab Initio and Molecular Mechanics
                                  Conformational Analysis of Neutral
                                  L-Proline  . . . . . . . . . . . . . . . 1033--1045
          Stephen P. Molnar and   
                  James W. King   Correlation of Ultraviolet Spectra with
                                  Structure via the Integrated Molecular
                                  and Electronic Transforms  . . . . . . . 1047--1056
                   Emil Pop and   
             Marcus E. Brewster   Dimerization of Dexanabinol by Hydrogen
                                  Bonding Accounts for Its Hydrophobic
                                  Character  . . . . . . . . . . . . . . . 1057--1064
             Milan Randi\'c and   
                   Goran Krilov   On Characterization of Molecular
                                  Surfaces . . . . . . . . . . . . . . . . 1065--1076
           Attila Bérces   Density Functional Calculations of
                                  Dioxygen Binding in Mono- and Dinuclear
                                  Copper Complexes . . . . . . . . . . . . 1077--1086
                  Gene Lamm and   
                 George R. Pack   Local Dielectric Constants and
                                  Poisson--Boltzmann Calculations of DNA
                                  Counterion Distributions . . . . . . . . 1087--1093
           Sharon M. Fetzer and   
         Pierre R. Lebreton and   
     Marie-Madelaine Rohmer and   
                 Alain Veillard   Valence Ionization Potentials of Anionic
                                  Phosphate Esters: An Ab Initio Quantum
                                  Mechanical Study . . . . . . . . . . . . 1095--1106
              Silvina Tasso and   
          Luis Bruno-Blanch and   
    Guillermina L. Estiú   Pharmacophoric Pattern in Valpromide
                                  Derivatives  . . . . . . . . . . . . . . 1107--1114
              Saul G. Jacchieri   Conformational Analysis of Polypeptide
                                  Chains with the Aid of Density of States
                                  Calculations . . . . . . . . . . . . . . 1115--1124
          Gabriela Barreiro and   
Ricardo Bicca De Alencastro and   
 Joaquim Delphino Da Motta Neto   A Semiempirical Study on Leupeptin: An
                                  Inhibitor of Cysteine Proteases  . . . . 1125--1134
              Ming-Ju Huang and   
              John D. Watts and   
                 Nicholas Bodor   Theoretical studies of inclusion
                                  complexes of $\alpha$- and
                                  $\beta$-cyclodextrin with benzoic acid
                                  and phenol . . . . . . . . . . . . . . . 1135--1152
                      Anonymous   Volume Title Page  . . . . . . . . . . . 1179


International Journal of Quantum Chemistry
Volume 66, Number 1, 1998

                 Zexing Cao and   
                     Wei Wu and   
                   Qianer Zhang   Construction and Applications of
                                  Symmetrized Valence Bond Wave Functions  1--7
                  J. Andres and   
              L. R. Domingo and   
               M. T. Picher and   
                   V. S. Safont   Comparative Theoretical Study of
                                  Transition Structures, Barrier Heights,
                                  and Reaction Energies for the
                                  Intramolecular Tautomerization in
                                  Acetaldehyde/Vinyl Alcohol and
                                  Acetaldimine/Vinylamine Systems  . . . . 9--24
                Ralf Hilger and   
        Hans-Peter Merckens and   
           Arne Lüchow and   
              Heinz Kleindienst   Upper- and Lower-Bound Hylleraas-CI
                                  Calculations for the Nonrelativistic
                                  ${P}^o$ States of the $^4$He Isotope . . 25--30
              M. B. Ferraro and   
               M. C. Caputo and   
 M. P. Béccar Varela and   
                  P. Lazzeretti   Calculation of Magnetic Properties of
                                  HF, H$_2$O, NH$_3$, and CH$_4$ Molecules
                                  Using a Longitudinal Gauge for the
                                  Vector Potential . . . . . . . . . . . . 31--45
                 E. B. Starikov   A comparative three-dimensional
                                  Hartree--Fock crystal orbital study of
                                  double-stack organic charge-transfer
                                  (semi)conductors: TTF-TCNQ, TTF-DCNQI,
                                  and TTF-2,5-Me$_2$-DCNQI . . . . . . . . 47--68
                 E. B. Starikov   Ab Initio Hartree--Fock Crystal Orbital
                                  Studies on Charge-Transfer Complexes:
                                  Different Crystal Modifications of the
                                  Same Compounds . . . . . . . . . . . . . 69--89
               Yong Suk Kim and   
              Sang Yeon Lee and   
                Won Seok Oh and   
               Bo Hyun Park and   
              Young Kyu Han and   
                Su Jin Park and   
                   Yoon Sup Lee   Kramers' unrestricted Hartree--Fock and
                                  second-order Mòller--Plesset perturbation
                                  methods using relativistic effective
                                  core potentials with spin-orbit
                                  operators: Test calculations for HI and
                                  CH$_3$ I . . . . . . . . . . . . . . . . 91--98
              Paul G. Mezey and   
              Kenichi Fukui and   
            Shigeru Arimoto and   
                   Keith Taylor   Polyhedral Shapes of Functional Group
                                  Distributions in Biomolecules and
                                  Related Similarity Measures  . . . . . . 99--105
              Frederick Gregory   Book Review: \em The conscious mind: In
                                  search of a fundamental theory, by David
                                  J. Chalmers  . . . . . . . . . . . . . . 107--108
          Erkki J. Brändas   Book Review: \em The physics of atoms
                                  and quanta: Introduction to experiments
                                  and theory; Molecular physics and
                                  elements of quantum chemistry:
                                  Introduction to experiments and theory,
                                  by H. Haken and H. C. Wolf . . . . . . . 109--109
                 Brian Kendrick   The Effects of Pseudomagnetic Fields in
                                  Molecular Spectra and Scattering . . . . 111--111

International Journal of Quantum Chemistry
Volume 66, Number 2, 1998

               Au Chin Tang and   
                Qian Shu Li and   
                      Wei Cheng   Vibrational spectra of icosahedral
                                  ($I_h$ and $I$) fullerenes . . . . . . . 113--117
                Daiqian Xie and   
                     Guosen Yan   A Theoretical Procedure for Determining
                                  Rovibrational Eigenstates of van der
                                  Waals Complexes  . . . . . . . . . . . . 119--122
                 E. Ley-Koo and   
               A. Flores-Flores   Helium Atom Inside Boxes with
                                  Paraboloidal Walls . . . . . . . . . . . 123--130
              Nino Runeberg and   
              Pekka Pyykkö   Relativistic pseudopotential
                                  calculations on Xe$_2$, RnXe, and
                                  Rn$_2$: The van der Waals properties of
                                  radon  . . . . . . . . . . . . . . . . . 131--140
                 John O. Morley   Theoretical Studies on the Structure and
                                  Electronic Properties of Aryl Sulfides
                                  and Sulfones . . . . . . . . . . . . . . 141--147
              C. Gopi Mohan and   
                   P. C. Mishra   Electrostatic Potential Mapping Using
                                  Hybridization Displacement Charge:
                                  Atomic Parameters and Transferability of
                                  Charge and Potential . . . . . . . . . . 149--156
           Kenichi Nakayama and   
            Haruyuki Nakano and   
                 Kimihiko Hirao   Theoretical study of the
                                  $\pi\rightarrow\pi$* excited states of
                                  linear polyenes: The energy gap between
                                  1$^1B_u^+$ and $2^1A_g^-$ states and
                                  their character  . . . . . . . . . . . . 157--175
         Marcus V. Mesquita and   
Áurea R. Vasconcellos and   
                  Roberto Luzzi   Positive-feedback-enhanced Fröhlich's
                                  Bose--Einstein-like condensation in
                                  biosystems . . . . . . . . . . . . . . . 177--187

International Journal of Quantum Chemistry
Volume 66, Number 3, January, 1998

            B. H. Cardelino and   
                C. E. Moore and   
              D. O. Frazier and   
               D. G. Musaev and   
                    K. Morokuma   Ab Initio Calculations on the
                                  Diacetylene Dimer: HCCCC(H)C(H)CCCH  . . 189--202
Torbjörn Fangström and   
           David Edvardsson and   
             Marie Ericsson and   
                Sten Lunell and   
               Christer Enkvist   Density functional study of
                                  chlorine-oxygen compounds related to the
                                  ClO self-reaction  . . . . . . . . . . . 203--217
           Alex E. S. Green and   
               Mauricio Zanardi   Cellulose Pyrolysis and Quantum
                                  Chemistry  . . . . . . . . . . . . . . . 219--227
          Hamsa Subramanian and   
            Jolanta B. Lagowski   Trends in Geometric and Electronic
                                  Properties of Thiophene- and
                                  Cyclopentadiene-Based Polymers . . . . . 229--240
           Georg Büsse and   
          Heinz Kleindienst and   
               Arne Lüchow   Nonrelativistic energies for the Be
                                  atom: Double-linked Hylleraas-CI
                                  calculation  . . . . . . . . . . . . . . 241--247
            Kaline Coutinho and   
          M. J. De Oliveira and   
                  Sylvio Canuto   Sampling Configurations in Monte Carlo
                                  Simulations for Quantum Mechanical
                                  Studies of Solvent Effects . . . . . . . 249--253
             Victor A. Kovarsky   Multiquantum processes in the enzyme
                                  molecules immobilized on biological
                                  membranes  . . . . . . . . . . . . . . . 255--260

International Journal of Quantum Chemistry
Volume 66, Number 4, 1998

       Marcelo D. Radicioni and   
             Carlos G. Diaz and   
  Francisco M. Fernández   Renormalized Perturbation Theory by the
                                  Moment Method for Degenerate States:
                                  Anharmonic Oscillators . . . . . . . . . 261--272
           Fusanori Arakane and   
                 Osamu Matsuoka   Recurrence Formulas for Molecular
                                  Integrals over Laguerre Gaussian-Type
                                  Functions  . . . . . . . . . . . . . . . 273--279
                C. Amovilli and   
                    N. H. March   Kinetic Energy Density in Terms of
                                  Electron Density for Closed-Shell Atoms
                                  in a Bare Coulomb Field  . . . . . . . . 281--283
    Charles W. Bauschlicher Jr.   QCISD(T) and B3LYP Can Correctly
                                  Describe the EA of B, Al, and Ga . . . . 285--286
              A. Flores-Riveros   Generalized Hylleraas--Gaussian basis
                                  sets applied to the variational
                                  treatment of two-electron atoms  . . . . 287--300
                   Z. J. Wu and   
                 Q. B. Meng and   
                    S. Y. Zhang   Theoretical investigation of
                                  LaC$_3$$^{n+}$ $(n = 0, 1, 2)$ clusters
                                  by density functional theory . . . . . . 301--307
               M. Manoharan and   
              P. Venuvanalingam   Theoretical Investigation on the
                                  Reactivity of Sulfur-Centered
                                  Heterocumulenes as Dienophiles in
                                  Diels--Alder Reactions and
                                  Endo-Lone-Pair Effect  . . . . . . . . . 309--322

International Journal of Quantum Chemistry
Volume 66, Number 5, 1998

               P. J. Burton and   
                    M. D. Gould   Matrix elements of $U(2n)$ generators in
                                  a multishell spin-orbit basis. I. The
                                  del-operator MEs in a two-shell
                                  composite Gelfand--Paldus basis  . . . . 323--343
               P. J. Burton and   
                    M. D. Gould   Matrix elements of $U(2n)$ generators in
                                  a multishell spin-orbit basis. II. The
                                  two-shell nonzero shift ACCs and $U(2n)$
                                  generator MEs  . . . . . . . . . . . . . 345--363
               P. J. Burton and   
                    M. D. Gould   Matrix elements of $U(2n)$ generators in
                                  a multishell spin-orbit basis. III.
                                  General formulas . . . . . . . . . . . . 365--375
                  K. Kladko and   
                       P. Fulde   On the Properties of Cumulant Expansions 377--389
                 Katrin Sak and   
              Mati Karelson and   
                 Jaak Järv   Quantum Chemical Modelling of the Effect
                                  of Proline Residues on Peptide
                                  Conformation . . . . . . . . . . . . . . 391--396

International Journal of Quantum Chemistry
Volume 66, Number 6, 1998

                      Anonymous   Volume Table of Contents . . . . . . . . I
           G. L. Bendazzoli and   
                 S. Evangelisti   Asymptotic Behavior of the RHF Energy of
                                  the PPP Model of Alternant Cyclic
                                  Polyenes . . . . . . . . . . . . . . . . 397--407
               Branko S. Jursic   Complete Basis Set Ab Initio and Hybrid
                                  Density Functional Theory Exploration of
                                  the Potential Energy Surface in the
                                  Reaction Between an Amino Radical and
                                  Nitrogen Oxide . . . . . . . . . . . . . 409--414
            Adel A. Mohamed and   
                 Maher M. Hamed   Electronic Spectra of Phenyl-,
                                  3-Pyridyl-, Furfuryl-, and 2-
                                  Theinyl-Imino Derivatives of Thiazole:
                                  Molecular Orbital Treatment  . . . . . . 415--423
              N. Tyutyulkov and   
               G. Madjarova and   
                   F. Dietz and   
                  M. Baumgarten   Organic Polymers with Indirect Magnetic
                                  Interaction Caused by the Symmetry of
                                  the Elementary Units . . . . . . . . . . 425--434
               Andriy Kovalenko   Extended States of a Shallow Donor
                                  Located Near a Semiconductor-Insulator
                                  Interface  . . . . . . . . . . . . . . . 435--456
                      Anonymous   Volume Title Page  . . . . . . . . . . . 459


International Journal of Quantum Chemistry
Volume 67, Number 1, 1998

              Zoran Konkoli and   
                  Dieter Cremer   A New Way of Analyzing Vibrational
                                  Spectra. I. Derivation of Adiabatic
                                  Internal Modes . . . . . . . . . . . . . 1--9
              Zoran Konkoli and   
         J. Andreas Larsson and   
                  Dieter Cremer   A New Way of Analyzing Vibrational
                                  Spectra. II. Comparison of Internal Mode
                                  Frequencies  . . . . . . . . . . . . . . 11--27
              Zoran Konkoli and   
                  Dieter Cremer   A New Way of Analyzing Vibrational
                                  Spectra. III Characterization of Normal
                                  Vibrational Modes in Terms of Internal
                                  Vibrational Modes  . . . . . . . . . . . 29--40
              Zoran Konkoli and   
         J. Andreas Larsson and   
                  Dieter Cremer   A new way of analyzing vibrational
                                  spectra. IV. Application and testing of
                                  adiabatic modes within the concept of
                                  the characterization of normal modes . . 41--55
            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. IV  . . 57--69

International Journal of Quantum Chemistry
Volume 67, Number 2, 1998

                 Katsuhisa Ohta   New Bosonic Excitation Operators in
                                  Many-Electron Wave Functions . . . . . . 71--75
             Fokke Dijkstra and   
             Joop H. Van Lenthe   On the Rapid Evaluation of Cofactors in
                                  the Calculation of Nonorthogonal Matrix
                                  Elements . . . . . . . . . . . . . . . . 77--83
                 F. Remacle and   
                   R. D. Levine   On the Inverse Born--Oppenheimer
                                  Separation for High Rydberg States of
                                  Molecules  . . . . . . . . . . . . . . . 85--100
             Ohgi Takahashi and   
          Masayuki Watanabe and   
                  Osamu Kikuchi   Structure of the $T_1$-state wave
                                  function of linear polyenes  . . . . . . 101--106
               Sven Larsson and   
Lucía Rodríguez-Monge   Role of $\pi$ stabilization in cyclic
                                  polyenes . . . . . . . . . . . . . . . . 107--113
             Beatriz Miguel and   
              Maixent Cousy and   
              Jean-Paul Malrieu   Coupled Cluster Treatments of Periodic
                                  Systems from Strongly Localized
                                  Reference Functions: 1-D and 2-D Spin
                                  and Electron Lattices  . . . . . . . . . 115--132

International Journal of Quantum Chemistry
Volume 67, Number 3, 1998

              Pranab Sarkar and   
            S. P. Bhattacharyya   Adiabatic Evolution of Eigenspectra of
                                  Model 1-D and 2-D Hamiltonians: Quantum
                                  Adiabatic Switching Algorithm in a
                                  Time-Independent Fourier Grid
                                  Hamiltonian Framework  . . . . . . . . . 133--141
   Federico Moscardó and   
Angel J. Pérez-Jiménez   Correlation Potentials for the He Atom
                                  and the Hydrogen Molecule: A Comparison
                                  Between the Correlation Factor Approach
                                  and DFT Correlation Energy Functionals   143--156
                      M. Yu and   
                    M. Dolg and   
                   P. Fulde and   
                       H. Stoll   Charge Fluctuations and Correlation
                                  Strength in Chemical Bonds: First-Row
                                  Homonuclear Diatomic Molecules . . . . . 157--173
            Meng-Sheng Liao and   
                Xin Lü and   
                  Qian-Er Zhang   Cyanide Adsorbed on Coinage Metal
                                  Electrodes: A Relativistic Density
                                  Functional Investigation . . . . . . . . 175--185
                  Li-Hwa Lu and   
            Kuang-Chung Sun and   
                     Cheng Chen   Theoretical Study of Fullerene
                                  Derivatives: C 28H4 and C$_{28}$X$_4$
                                  Cluster Molecules  . . . . . . . . . . . 187--197

International Journal of Quantum Chemistry
Volume 67, Number 4, 1998

             I. I. Guseinov and   
                   A. Ozmen and   
                    U. Atav and   
                      H. Yuksel   Computation of Overlap Integrals Over
                                  Slater-Type Orbitals Using Auxiliary
                                  Functions  . . . . . . . . . . . . . . . 199--204
               K. Jankowski and   
                K. Kowalski and   
                K. Rubiniec and   
                  J. Wasilewski   Model Study of the Impact of Orbital
                                  Choice on the Accuracy of
                                  Coupled-Cluster Energies. I.
                                  Single-Reference-State Formulation . . . 205--219
               K. Jankowski and   
        J. Gryniaków and   
                    K. Rubiniec   Model Study of the Impact of Orbital
                                  Choice on the Accuracy of
                                  Coupled-Cluster Energies. II.
                                  Valence-Universal Coupled-Cluster Method 221--237
               K. Jankowski and   
                L. Meissner and   
                    K. Rubiniec   Model Study of the Impact of Orbital
                                  Choice on the Accuracy of
                                  Coupled-Cluster Energies. III.
                                  State-Universal Coupled-Cluster Method   239--250
              Bijoy Kr. Dey and   
                      B. M. Deb   Stripped Ion-Helium Atom Collision
                                  Dynamics Within a Time-Dependent Quantum
                                  Fluid Density Functional Theory  . . . . 251--271

International Journal of Quantum Chemistry
Volume 67, Number 5, 1998

            Chona S. Guiang and   
                Robert E. Wyatt   Quantum Dynamics with Lanczos Subspace
                                  Propagation: Application to a
                                  Laser-Driven Molecular System  . . . . . 273--285
                     Wei Wu and   
                    Anan Wu and   
                  Yirong Mo and   
                Menghai Lin and   
                   Qianer Zhang   Efficient Algorithm for the Spin-Free
                                  Valence Bond Theory. I New Strategy and
                                  Primary Expressions  . . . . . . . . . . 287--297
      C. M. Zicovich-Wilson and   
                      R. Dovesi   On the use of symmetry-adapted
                                  crystalline orbitals in SCF-LCAO
                                  periodic calculations. I. The
                                  construction of the symmetrized orbitals 299--309
      C. M. Zicovich-Wilson and   
                      R. Dovesi   On the use of symmetry-adapted
                                  crystalline orbitals in SCF-LCAO
                                  periodic calculations. II.
                                  Implementation of the
                                  self-consistent-field scheme and
                                  examples . . . . . . . . . . . . . . . . 311--320
    Cleanthes A. Nicolaides and   
                Yannis Komninos   Geometrically Active Atomic States and
                                  the Formation of Molecules in Their
                                  Normal Shapes  . . . . . . . . . . . . . 321--328
           Carlos Kubli-Garfias   Ab initio assessment of the electronic
                                  structure of 5$\alpha$-reduced
                                  progestins . . . . . . . . . . . . . . . 329--338
                   Erik Deumens   Book Review: \em Dynamics of molecules
                                  and chemical reactions, by Robert E.
                                  Wyatt and John Z. Zhang  . . . . . . . . 339--339
              Saul G. Jacchieri   Erratum: Conformational analysis of
                                  polypeptide chains with the aid of
                                  density of states calculations . . . . . 341--341

International Journal of Quantum Chemistry
Volume 67, Number 6, 1998

                      Anonymous   Volume Table of Contents . . . . . . . . I
              Pancracio Palting   Harmonic Oscillator Tensors. V. The
                                  Doubly Degenerate Harmonic Oscillator    343--357
                  Uko Maran and   
          Alan R. Katritzky and   
                  Mati Karelson   Theoretical Study of Aminoalkylation in
                                  the Mannich Reaction of Furan with
                                  Methyleneimminium Salt . . . . . . . . . 359--366
                   Carl Trindle   Planarization of 8$\pi$ Rings. I.
                                  Confirmation of a speculation by Ermer
                                  on the ground state of a strained
                                  cyclooctatetraene and studies on
                                  analogous oxepins  . . . . . . . . . . . 367--376
              D. W. Schranz and   
                  S. G. Davison   Indirect Adatom Interactions via III-V
                                  Semiconductor Substrates . . . . . . . . 377--397
                    A. Cruz and   
                 E. Poulain and   
               G. Del Angel and   
                S. Castillo and   
                      V. Bertin   Theoretical characterization of H$_2$
                                  adsorption on AuPt clusters  . . . . . . 399--409
                      Anonymous   Volume Title Page  . . . . . . . . . . . 411


International Journal of Quantum Chemistry
Volume 68, Number 1, 1998

           Ove Christiansen and   
      Poul Jòrgensen and   
           Christof Hättig   Response Functions from Fourier
                                  Component Variational Perturbation
                                  Theory Applied to a Time-Averaged
                                  Quasienergy  . . . . . . . . . . . . . . 1--52
     Merethe Sjòvoll and   
              Hilde Fagerli and   
                 Odd Gropen and   
            Jan Almlöf and   
                Jeppe Olsen and   
             Trygve U. Helgaker   Spin-Orbit and Correlation Effects in
                                  Platinum Hydride (PtH) . . . . . . . . . 53--64
            Tomohiko Ohwada and   
            Hirotaka Kagawa and   
               Hiroshi Ichikawa   Electrons-in-a-Box Model for Conjugation
                                  in Linear Carbanions . . . . . . . . . . 65--72
          Erkki J. Brändas   Book Review: \em X-Ray Radiation of
                                  Highly Charged Ions, by H. F. Beyer, H-J
                                  Kluge, and V. P. Shevelko  . . . . . . . 73
          Erkki J. Brändas   Book Review: \em Atoms and their
                                  spectroscopic properties, by V. P.
                                  Shevelko . . . . . . . . . . . . . . . . 73--73
               R. L. Pavlov and   
                 J. Maruani and   
             Ya. I. Delchev and   
                     R. McWeeny   Erratum: Density functional theory for
                                  open-shell systems using a local-scaling
                                  transformation scheme. I. Single-density
                                  energy functional  . . . . . . . . . . . 75--75
               R. L. Pavlov and   
            F. E. Zakhariev and   
             Ya. I. Delchev and   
                     J. Maruani   Erratum: Density functional theory for
                                  open-shell systems using a local-scaling
                                  transformation scheme. II.
                                  Euler--Lagrange equation for $f(r)$
                                  versus that for $\rho(r)$  . . . . . . . 77--77

International Journal of Quantum Chemistry
Volume 68, Number 2, 1998

 Adelio Matamala-Vásquez   Ladder Operators in Commutator
                                  Perturbation Method  . . . . . . . . . . 79--90
            P. Cassam-Chena\"\i   Symmetrizing Broken Symmetry Wave
                                  Functions in Quantum Chemistry . . . . . 91--101
                  Jacob Katriel   Class-sum products in the symmetric
                                  group: Combinatorial interpretation of
                                  the reduced class coefficients . . . . . 103--118
                   V. Gineityte   Block Diagonalization Problem for a
                                  Fockian Matrix of Molecule and Its
                                  Solution by Means of Noncommutative
                                  Rayleigh--Schrödinger Perturbation Theory 119--127
        Richard D. Harcourt and   
                 Nicholas Pyper   Charge Transfer and Dispersion
                                  Interaction Stabilization of the D$_2$h
                                  Isomer of O$_4$  . . . . . . . . . . . . 129--134
                   A. Kessi and   
                      B. Delley   Density Functional Crystal vs. Cluster
                                  Models as Applied to Zeolites  . . . . . 135--144

International Journal of Quantum Chemistry
Volume 68, Number 3, June 5, 1998

                 I. I. Guseinov   Analytical Evaluation of Molecular
                                  Electric and Magnetic Multipole Moment
                                  Integrals Over Slater-Type Orbitals  . . 145--150
           G. Halász and   
     Á. Vibók and   
                       S. Suhai   A BSSE-free SCF algorithm for
                                  intermolecular interactions. IV.
                                  Generalization for open-shell systems    151--158
        Vladimir Kellö and   
              Andrzej J. Sadlej   Picture Change and Calculations of
                                  Expectation Values in Approximate
                                  Relativistic Theories  . . . . . . . . . 159--174
                  Silviu Guiasu   Trial Wave Functions Induced by the
                                  Minimum Mean Deviation from Statistical
                                  Equilibrium  . . . . . . . . . . . . . . 175--190
                    T. E. Simos   Eighth-Order Method for Accurate
                                  Computations for the Elastic Scattering
                                  Phase-Shift Problem  . . . . . . . . . . 191--200
               Guglielmo Monaco   On the Definition of the Atomic Charge.
                                  Relationship Between 13C NMR Chemical
                                  Shifts, Dipole Moments, and Charges in
                                  Saturated Hydrocarbons . . . . . . . . . 201--210
               Au Chin Tang and   
                     An Yong Li   Vibration and NMR Spectra of Dihedral
                                  Fullerenes . . . . . . . . . . . . . . . 211--217

International Journal of Quantum Chemistry
Volume 68, Number 4, 1998

         Olivier Bokanowski and   
              Beno\^\it Grebert   Utilization of Deformations in Molecular
                                  Quantum Chemistry and Application to
                                  Density Functional Theory  . . . . . . . 221--231
            Chona S. Guiang and   
                Robert E. Wyatt   Torsional Eigenvalues of the Water
                                  Trimer on Several Ab Initio Potential
                                  Surfaces . . . . . . . . . . . . . . . . 233--252
         R. Cárdenas and   
    J. Lagúnez-Otero and   
               A. Flores-Rivero   Ab initio study of the reaction
                                  mechanism of water dissociation into the
                                  ionic species OH$^-$ and H$_3$ O$^+$ . . 253--259
               Yoshishige Okuno   Effects of Reaction Path Curvature on
                                  Reaction Dynamics and Rates: Reaction
                                  Path Hamiltonian Calculations for
                                  Gas-Phase SN$_2$ Reaction Cl$^-$ $+$
                                  CH$_3$Cl . . . . . . . . . . . . . . . . 261--271
                  Li-Hwa Lu and   
                 Cheng Chen and   
                Kuang-Chung Sun   Theoretical study of fullerene
                                  derivatives: C$_{40}$ H$_4$ and C$_{40}$
                                  X$_4$ cluster molecules  . . . . . . . . 273--284
            D. A. Mirabella and   
                C. M. Aldao and   
                     R. R. Deza   Exact One-Band Model Calculation Using
                                  the Tight-Binding Method . . . . . . . . 285--291

International Journal of Quantum Chemistry
Volume 68, Number 5, 1998

           Victor A. Kuprievich   Multiconfigurational SCF Approach for
                                  High-Symmetry Molecules and Its
                                  Applications to Fullerene Trianion . . . 293--304
              Miljenko Primorac   New expansion of the Boys function . . . 305--315
            Mercedes Alacid and   
             Claude Leforestier   Direct Calculation of Long Time
                                  Correlation Functions Using an Optical
                                  Potential  . . . . . . . . . . . . . . . 317--328
              A. S. Shalabi and   
                 Kh. M. Eid and   
                M. A. Kamel and   
               A. A. El-Barbary   Comparative study of errors in HeH$^-$
                                  interaction energy calculations  . . . . 329--350
                C. Santhosh and   
                   P. C. Mishra   Use of Molecular Analogs for the Bases
                                  in DNA: Stability of Molecular Pairs in
                                  Gas Phase and Aqueous Media and Possible
                                  Role of Hydrogen Bonding . . . . . . . . 351--355

International Journal of Quantum Chemistry
Volume 68, Number 6, 1998

                      Anonymous   Volume Table of Contents . . . . . . . . I
              Robert Nyden Hill   Completeness of Gaussian Orbital and
                                  Geminal Basis Sets for Linear Molecules
                                  in $L^2$ and in the First and Second
                                  Sobolev Spaces . . . . . . . . . . . . . 357--384
                Frank E. Harris   Ewald Summations in Systems with
                                  Two-Dimensional Periodicity  . . . . . . 385--404
          E. Buendía and   
        F. J. Gálvez and   
                       A. Sarsa   Factored Wave Function for Bound S-Type
                                  States of Two-Electron Atomic Systems    405--413
                        Li Ming   Band structure study on LiBeH$_{3-y}$    415--419
                 E. B. Starikov   Three-dimensional Hartree--Fock
                                  crystal-orbital calculations on
                                  conducting polymers: \em
                                  trans-polyacetylene and polythiophene    421--429
                      Anonymous   Call for Contributions . . . . . . . . . 431
                      Anonymous   Call for Contributions . . . . . . . . . 433
                      Anonymous   Volume Title Page  . . . . . . . . . . . 435


International Journal of Quantum Chemistry
Volume 69, Number 1, 1998

              Peter Kollman and   
            Harel Weinstein and   
                 Michael Zerner   Introduction: Theoretical chemistry in
                                  biology: From molecular structure to
                                  functional mechanisms  . . . . . . . . . 1--1
                 R. Wallace and   
                   H. Price and   
                   F. Breitbeil   Toward a Charge-Transfer Model of
                                  Neuromolecular Computing . . . . . . . . 3--10
                  M. Krauss and   
               B. D. Wladkowski   Vanadate Complex Spectroscopy at the
                                  RNase A Active Site  . . . . . . . . . . 11--19
 Péter Mátyus and   
    András P. Borosy and   
 András Varró and   
             Julius G. Papp and   
           Daniela Barlocco and   
             Giorgio Cignarella   Development of Pharmacophores for
                                  Inhibitors of the Rapid Component of the
                                  Cardiac Delayed Rectifier Potassium
                                  Current  . . . . . . . . . . . . . . . . 21--30
               Carme Rovira and   
                 Karel Kunc and   
           Jürg Hutter and   
             Pietro Ballone and   
             Michele Parrinello   A comparative study of O$_2$, CO, and NO
                                  binding to iron-porphyrin  . . . . . . . 31--35
           N. U. Zhanpeisov and   
                 J. Leszczynski   Ab Initio Study of the Structure of
                                  Isocytosine-Cytosine Standard
                                  Watson--Crick Base Pairs in the Gas
                                  Phase and in Water . . . . . . . . . . . 37--47
          Stephen P. Molnar and   
                  James W. King   Correlation of Di- and Tripeptide
                                  Distribution Coefficients with Structure
                                  via Unitary Molecular Indices  . . . . . 49--56
               F. Guarnieri and   
              A. B. Schmidt and   
                   E. L. Mehler   Screened Coulomb Potential Based
                                  Implicit Solvent Model: Formulation and
                                  Parameter Development  . . . . . . . . . 57--64
               Weifan Zheng and   
               Sung Jin Cho and   
              Alexander Tropsha   Rational Design of a Targeted
                                  Combinatorial Chemical Library with
                                  Opiatelike Activity  . . . . . . . . . . 65--75
                J. Marelius and   
                 T. Hansson and   
                J. Åqvist   Calculation of Ligand Binding Free
                                  Energies from Molecular Dynamics
                                  Simulations  . . . . . . . . . . . . . . 77--88
               Ching-Han Hu and   
                Tore Brinck and   
                      Karl Hult   Ab Initio and Density Functional Theory
                                  Studies of the Catalytic Mechanism for
                                  Ester Hydrolysis in Serine Hydrolases    89--103
                Thomas B. Woolf   Bacteriorhodopsin $\alpha$-helices in
                                  lipid settings: Insights for structure
                                  prediction . . . . . . . . . . . . . . . 105--116
  João B. L. Martins and   
            Carlton A. Taft and   
             Marco A. Perez and   
    Fulvia M. L. G. Stamato and   
                    Elson Longo   Theoretical Study of Metiamide, A
                                  Histamine H2 Antagonist  . . . . . . . . 117--128
                      Anonymous   Call for Contributions . . . . . . . . . 137
                      Anonymous   Call for Contributions . . . . . . . . . 139
                      Anonymous   Call for Contributions . . . . . . . . . 141
                      Anonymous   Call for Contributions . . . . . . . . . 143

International Journal of Quantum Chemistry
Volume 69, Number 2, 1998

                N. H. March and   
                   A. Holas and   
                 Á. Nagy   Self-consistent Thomas--Fermi--Dirac
                                  theory, extended by Gell-Mann and
                                  Brueckner correlation, in terms of
                                  density $n$ and its two reduced
                                  gradients $\nabla^2n/n$ and $\nabla n/n$ 145--149
                A. Famulari and   
              E. Gianinetti and   
                M. Raimondi and   
                      M. Sironi   Implementation of Gradient-Optimization
                                  Algorithms and Force Constant
                                  Computations in BSSE-Free Direct and
                                  Conventional SCF Approaches  . . . . . . 151--158
                  Du\vsan Popov   Extension of the Quantum Virial and
                                  Hellmann--Feynman Theorems to the
                                  Quantum Statistical Averages . . . . . . 159--165
           Åke Edlund and   
                     Uri Peskin   A Parallel Green's Operator for
                                  Multidimensional Quantum Scattering
                                  Calculations . . . . . . . . . . . . . . 167--173
                    J. V. Ortiz   Second-Order Shakeup Terms in Electron
                                  Propagator Calculations on F$_2$ and
                                  H$_2$O$_2$ . . . . . . . . . . . . . . . 175--182
          Alexei V. Sergeev and   
               David Z. Goodson   Semiclassical Self-Consistent Field
                                  Perturbation Theory for the Hydrogen
                                  Atom in a Magnetic Field . . . . . . . . 183--192
                   Robert Ponec   Electron Pairing and Chemical Bonds:
                                  Chemical Bonds from the Condition of
                                  Minimum Fluctuation of Electron Pair . . 193--200
                 E. B. Starikov   Could Alkaline-Earth-Intercalated
                                  Fullerites Actually be Semimetals? . . . 201--208
                 E. B. Starikov   Three-dimensional crystal-orbital
                                  calculations on crystallohydrates of
                                  mononucleotide salts. III. Valence-split
                                  basis sets . . . . . . . . . . . . . . . 209--217
                      Anonymous   Call for Contributions . . . . . . . . . 219
                      Anonymous   Call for Contributions . . . . . . . . . 221
                      Anonymous   Call for Contributions . . . . . . . . . 223
                      Anonymous   Call for Contributions . . . . . . . . . 225

International Journal of Quantum Chemistry
Volume 69, Number 3, 1998

                    Sam Trickey   Introduction . . . . . . . . . . . . . . 227--227
                    Sam Trickey   List of Participants . . . . . . . . . . 229--240
             Ernest R. Davidson   How Robust is Present-Day DFT? . . . . . 241--245
                 Á. Nagy   Optimized Potential Method for Ensembles
                                  of Excited States  . . . . . . . . . . . 247--254
              J. B. Krieger and   
                    J. Chen and   
                  G. J. Iafrate   Theoretical Determination of
                                  Exact-Exchange-Mixing Parameter
                                  Employing the Ionization Energy Theorem  255--264
           Andreas Görling   Exact Exchange Kernel for Time-Dependent
                                  Density-Functional Theory  . . . . . . . 265--277
            P. K. Chattaraj and   
                S. Sengupta and   
                      A. Poddar   Quantum Fluid Density Functional Theory
                                  of Time-Dependent Processes  . . . . . . 279--291
              Xiao-Min Tong and   
                     Shih-I Chu   Time-dependent density-functional theory
                                  with optimized effective potential and
                                  self-interaction correction: Application
                                  to the study of coherent control of
                                  multiple high-order harmonic generation
                                  of He atoms in mixed laser fields  . . . 293--303
           Dmitry A. Telnov and   
                     Shih-I Chu   Generalized Floquet Theoretical
                                  Formulation of Time-Dependent Density
                                  Functional Theory for Many-Electron
                                  Systems in Multicolor Laser Fields . . . 305--315
                Brett I. Dunlap   Quantum Chemical Molecular Dynamics  . . 317--325
             Otto F. Sankey and   
        Alexander A. Demkov and   
             Wolfgang Windl and   
     Jürgen H. Fritsch and   
             James P. Lewis and   
         Miguel Fuentes-Cabrera   The Application of Approximate Density
                                  Functionals to Complex Systems . . . . . 327--340
               L. M. Molina and   
         M. J. López and   
                   A. Rubio and   
               J. A. Alonso and   
                    M. J. Stott   Mixed Lead-Alkali Clusters in the Gas
                                  Phase and in Liquid Alloys . . . . . . . 341--348
                 Anna Delin and   
               P. Ravindran and   
              Olle Eriksson and   
                    J. M. Wills   Full-Potential Optical Calculations of
                                  Lead Chalcogenides . . . . . . . . . . . 349--358
                 L. Pollack and   
                   J. P. Perdew   Exchange-Correlation Corrections to
                                  Lattice Dynamics of Simple Metals, and a
                                  Search for Soft Modes at Normal and
                                  Expanded Volume  . . . . . . . . . . . . 359--369
       Ramón M. Sosa and   
           Patricia Gardiol and   
               Gerardo Beltrame   Theoretical Study of Transition-Element
                                  Carbonyls MCO and Carbenes MCH$_2$ (M =
                                  Ti, Fe, Ni) in the Ground and First
                                  Electronic Excited States by DFT Methods 371--386
           Horst Bögel and   
               Sven Tobisch and   
                   Thomas Nowak   DFT Investigations of the Structure and
                                  Bonding Between Transition Metals and
                                  Olefins  . . . . . . . . . . . . . . . . 387--396
               Tai-Sung Lee and   
                    Weitao Yang   Frozen Density Matrix Approach for
                                  Electronic Structure Calculations  . . . 397--404
               Sor Koon Goh and   
           Roger T. Gallant and   
                 Alain St-Amant   Toward Linear Scaling with Fitted
                                  Exchange-Correlation Terms in the
                                  LCGTO-DF Method via a Divide-and-Conquer
                                  Approach . . . . . . . . . . . . . . . . 405--421
                      B. Delley   A Scattering Theoretic Approach to
                                  Scalar Relativistic Corrections on
                                  Bonding  . . . . . . . . . . . . . . . . 423--433
                      Anonymous   Call for Contributions . . . . . . . . . 435
                      Anonymous   Call for Contributions . . . . . . . . . 437

International Journal of Quantum Chemistry
Volume 69, Number 4, 1998

      R. López-Boada and   
        E. V. Ludeña and   
                V. Karasiev and   
                       R. Colle   Generation of Explicit Electron
                                  Correlation Functional by Means of Local
                                  Scaling Transformations  . . . . . . . . 439--450
                  B. Weiner and   
                  S. B. Trickey   Fukutome Symmetry Classification of the
                                  Kohn--Sham Auxiliary One-Matrix and Its
                                  Associated State or Ensemble . . . . . . 451--460
          Andreas K. Theophilou   Rigorous Formulation of a Kohn and Sham
                                  Theory for States with Special
                                  Symmetries . . . . . . . . . . . . . . . 461--467
                       A. Holas   Exact modified-Hartree--Fock scheme
                                  through perturbation expansion of
                                  density matrices . . . . . . . . . . . . 469--483
      R. López-Boada and   
            E. V. Ludeña   Hartree--Fock calculations in the
                                  context of the local-scaling
                                  transformation version of density
                                  functional theory. Applications to the
                                  Lithium and Beryllium atoms  . . . . . . 485--496
            Garnet Kin-Lic Chan   General Hybrid Density Functional Theory 497--502
             R. Lopez-Boada and   
                V. Karasiev and   
               E. V. Ludena and   
                       R. Colle   Atomic Kinetic- and Exchange-Energy
                                  Functionals by Means of Local-Scaling
                                  Transformations  . . . . . . . . . . . . 503--512
                 Shubin Liu and   
          Valentin Karasiev and   
 Roberto López-Boada and   
                 Frank De Proft   Polynomial and Padé Representations for
                                  the Kinetic Component $T_c[\rho]$ of the
                                  Correlation Energy Density Functional    513--522
           Leslie C. Wilson and   
               Stanislav Ivanov   A new Wigner-like correlation-energy
                                  functional from coordinate scaling
                                  requirements . . . . . . . . . . . . . . 523--532
              Kin-Chung Lam and   
           Federico G. Cruz and   
                   Kieron Burke   Virial exchange-correlation energy
                                  density in Hooke's atom  . . . . . . . . 533--540
              Paul W. Ayers and   
         Orville W. Day Jr. and   
             Robert C. Morrison   Analysis of Density Functionals and
                                  Their Density Tails in H$_2$ . . . . . . 541--550
                    N. H. March   Density Functional Theory in Relation to
                                  X-Ray and Neutron Scattering Experiments 551--557
                  P. Fuentealba   A Modified Version of the Electron
                                  Localization Function (ELF)  . . . . . . 559--565
          Richard M. Martin and   
                  Gerardo Ortiz   Microscopic Functional Theory of
                                  Dielectrics  . . . . . . . . . . . . . . 567--572
                   J. K. Percus   Overcomplete Density Functional
                                  Description  . . . . . . . . . . . . . . 573--580
    Jérôme Rey and   
                  Andreas Savin   Virtual Space Level Shifting and
                                  Correlation Energies . . . . . . . . . . 581--590
            Roman F. Nalewajski   Kohn--Sham description of equilibria and
                                  charge transfer in reactive systems  . . 591--605
             Peter Politzer and   
           Fakher Abu-Awwad and   
                 Jane S. Murray   Comparison of Density Functional and
                                  Hartree--Fock Average Local Ionization
                                  Energies on Molecular Surfaces . . . . . 607--613
                 John F. Dobson   Prospects for a van der Waals Density
                                  Functional . . . . . . . . . . . . . . . 615--618
            David C. Patton and   
               Mark R. Pederson   A Theoretical Study of Rare-Gas Diatomic
                                  Molecules with the Generalized-Gradient
                                  Approximation to Density Functional
                                  Theory . . . . . . . . . . . . . . . . . 619--627

International Journal of Quantum Chemistry
Volume 69, Number 5, 1998

                 Y. Shigeta and   
                   Y. Ozaki and   
                  K. Kodama and   
                   H. Nagao and   
                  H. Kawabe and   
                   K. Nishikawa   Nonadiabatic molecular theory and its
                                  application. II. Water molecule  . . . . 629--637
       Dmitry A. Shershakov and   
            Vladimir V. Nechaev   Correlated Wave-Function Theory for
                                  Many-Center Many-Electron Problems . . . 639--648
                  J. Bustad and   
                      S. Lunell   Semiempirical Configuration Interaction
                                  Calculations of XPS Shake-Up Satellites
                                  in Ni(CO)$_4$  . . . . . . . . . . . . . 649--657
               Xuedong Gong and   
                    Heming Xiao   Ab initio study on the internal rotation
                                  of five $\pi$-conjugated hydrocarbons at
                                  MP2 level  . . . . . . . . . . . . . . . 659--667
           Yoichi Yamaguchi and   
            Yosuke Nagasawa and   
           Akinori Murakami and   
                   Kenji Tabata   Stability of Oxygen Anions and Hydrogen
                                  Abstraction from Methane on Reduced
                                  SnO$_2$ (110) Surface  . . . . . . . . . 669--678
               Branko S. Jursic   Complete Basis Set and Gaussian-2 Ab
                                  Initio Computational Studies of Planar
                                  Hückel and Möbius Aromatic Hydrogen
                                  Clusters . . . . . . . . . . . . . . . . 679--687
                   Erik Deumens   Book review: \em The Quantum Challenge,
                                  by George Greenstein and Arthur G.
                                  Zajonc . . . . . . . . . . . . . . . . . 689--689
              Michael C. Zerner   Books received . . . . . . . . . . . . . 691--691

International Journal of Quantum Chemistry
Volume 69, Number 6, 1998

                      Anonymous   Volume Table of Contents . . . . . . . . I
                 Shigeyuki Aono   Relation Between BCS Hamiltonian and
                                  Ginzburg--Landau Equation  . . . . . . . 693--703
             Didier Mathieu and   
             Philippe Simonetti   Harmonic IR Spectra from Empirical Force
                                  Fields and Ab Initio Dipole-Moment
                                  Derivatives  . . . . . . . . . . . . . . 705--711
Péter R. Surján and   
          Ágnes Szabados   Dyson-corrected orbital energies for the
                                  perturbative treatment of electron
                                  correlation  . . . . . . . . . . . . . . 713--719
                  A. Grassi and   
             G. M. Lombardo and   
                N. H. March and   
                       R. Pucci   $1/Z$ Expansion, Correlation Energy, and
                                  Shannon Entropy of Heavy Atoms in
                                  Nonrelativistic Limit  . . . . . . . . . 721--726
       Michael C. Böhm and   
       Johannes Schütt and   
                 Sabine Philipp   New aspects in the theory of $\pi$
                                  electron systems on the basis of quantum
                                  statistical considerations . . . . . . . 727--752
                    Janez Mavri   Irreversible Inhibition of the HIV-1
                                  Protease: A Theoretical Study  . . . . . 753--759
                      Anonymous   Volume Title Page  . . . . . . . . . . . 761


International Journal of Quantum Chemistry
Volume 70, Number 1, 1998

             Keiji Morokuma and   
         Ernest R. Davidson and   
         Henry F. Schaefer, III   Special Issue: The Ninth International
                                  Congress of Quantum Chemistry (Part I of
                                  II)  . . . . . . . . . . . . . . . . . . ??
                 Keiji Morokuma   Introduction . . . . . . . . . . . . . . 1--1
              Michael C. Zerner   List of participants . . . . . . . . . . 3--40
                       I. Mayer   The Chemical Hamiltonian Approach for
                                  Treating the BSSE Problem of
                                  Intermolecular Interactions  . . . . . . 41--63
                Xiangzhu Li and   
                   Josef Paldus   Unitary-group-based open-shell
                                  coupled-cluster method with corrections
                                  for connected triexcited clusters. I.
                                  Theory . . . . . . . . . . . . . . . . . 65--75
                  M. Nakano and   
                   K. Yamaguchi   Numerical Coupled Liouville Approach:
                                  Quantum Dynamics of Linear Molecular
                                  Aggregates Under Intense Electric Fields 77--87
          Ahmed Bouferguene and   
              Babak Etemadi and   
               Herbert W. Jones   Calculations on Diatomic Molecules with
                                  Slater-Type Orbital Basis Sets . . . . . 89--93
      Naoto Okuyama-Yoshida and   
           Masataka Nagaoka and   
                   Tokio Yamabe   Transition-state optimization on free
                                  energy surface: Toward solution chemical
                                  reaction ergodography  . . . . . . . . . 95--103
            Juan E. Peralta and   
Martín C. Ruiz De Azúa and   
      Rubén H. Contreras   Electrostatic Effect of the Polar
                                  Bond-Polarizable Bond Interaction on 13C
                                  Chemical Shifts  . . . . . . . . . . . . 105--112
          Anibal Sierraalta and   
            Fernando Ruette and   
                  Erick Machado   Topology of Electronic Densities Taken
                                  from Parametric Methods: A Predictive
                                  Tool?  . . . . . . . . . . . . . . . . . 113--123
         János Pipek and   
                     Imre Varga   Scaling Behavior of Energy Functionals
                                  of Highly Complex Electron Distributions 125--131
           Masataka Nagaoka and   
           Yoshishige Okuno and   
                   Tokio Yamabe   ``Statistical-mechanical'' understanding
                                  of chemical reaction mechanism in
                                  solution: Energy fluctuations and heat
                                  capacities for isomerization of
                                  formamidine in aqueous solution  . . . . 133--145
                  W. Wenzel and   
              M. M. Steiner and   
                   K. G. Wilson   Scaling Behavior of Dynamic Correlation
                                  Effects  . . . . . . . . . . . . . . . . 147--157
                David H. Mosley   Perspectives for Java-Based
                                  Computational Quantum Chemistry  . . . . 159--165
               P. Reinhardt and   
                J-P Malrieu and   
                  A. Povill and   
                       J. Rubio   Localized Orbitals in Nonmetallic Ring
                                  Systems  . . . . . . . . . . . . . . . . 167--180
                 H. Safouhi and   
                 D. Pinchon and   
                   P. E. Hoggan   Efficient Evaluation of Integrals for
                                  Density Functional Theory: Nonlinear D
                                  Transformations to Evaluate Three-Center
                                  Nuclear Attraction Integrals over B
                                  Functions  . . . . . . . . . . . . . . . 181--188
                  Felix A. Pahl   Atomic Calculations with an Augmented
                                  Fourier Basis  . . . . . . . . . . . . . 189--197
  C. Pérez Del Valle and   
                R. Lefebvre and   
                      O. Atabek   Dressed Potential Energy Surface of the
                                  Hydrogen Molecule in High-Frequency
                                  Floquet Theory . . . . . . . . . . . . . 199--203
                L. Bytautas and   
                    D. J. Klein   Symmetry Aspects of Nonrigid Molecules
                                  and Transition Structures in Chemical
                                  Reactions  . . . . . . . . . . . . . . . 205--217
                     Y. Luo and   
                 D. Jonsson and   
                  P. Norman and   
                    K. Ruud and   
                 O. Vahtras and   
                  B. Minaev and   
             H. Ågren and   
                   A. Rizzo and   
                K. V. Mikkelsen   Some Recent Developments of High-Order
                                  Response Theory  . . . . . . . . . . . . 219--239

International Journal of Quantum Chemistry
Volume 70, Number 2, 1998

               Hajime Torii and   
                  Mitsuo Tasumi   Intermolecular Hydrogen Bonding and
                                  Low-Wave-Number Vibrational Spectra of
                                  Formamide, $N$-Methylformamide, and
                                  $N$-Methylacetamide in the Liquid State  241--252
          Martina Kieninger and   
           Oscar N. Ventura and   
                   Sandor Suhai   Density Functional Investigations of
                                  Carboxyl Free Radicals: Formyloxyl,
                                  Acetyloxyl, and Benzoyloxyl Radicals . . 253--267
                  M. Nakano and   
                  S. Yamada and   
             S. Kiribayashi and   
                   K. Yamaguchi   Hyperpolarizabilities of one-dimensional
                                  H$_n$ systems: Second
                                  hyperpolarizability density analyses for
                                  regular and charged solitonlike linear
                                  chains . . . . . . . . . . . . . . . . . 269--282
                 Zexing Cao and   
                     Wei Wu and   
                   Qianer Zhang   Spectroscopic constants and bonding
                                  features of the low-lying states of LiB
                                  and LiB$^+$: Comparative study of VBSCF
                                  and MO theory  . . . . . . . . . . . . . 283--290
                    Shogo Sakai   Theoretical Model for the Reaction
                                  Mechanisms of Singlet Carbene Analogs
                                  into Unsaturated Hydrocarbon and the
                                  Origin of the Activation Barrier . . . . 291--302
           Pedro M. Viruela and   
             Rafael Viruela and   
                   Enrique Orti   Difficulties of density functional
                                  theory in predicting the torsional
                                  potential of 2,2$\prime$-bithiophene . . 303--312
                     V. Galasso   Theoretical study of structure and NMR
                                  properties of the $\mu$-hydrido-bridged
                                  cyclodecyl cation and related systems    313--320
               Zhen-Feng Xu and   
                De-Cai Fang and   
                   Xiao-Yuan Fu   Ab initio study on the reaction
                                  2NH$_2\rightarrow$NH+NH$_3$  . . . . . . 321--329
              Boris Galabov and   
                Todor Dudev and   
               Sonia Ilieva and   
                 James R. Durig   Creation of Intensity Theory in
                                  Vibrational Spectroscopy: Key Role of Ab
                                  Initio Quantum Mechanical Calculations   331--339
               L. Turi Nagy and   
                   M. Micov and   
                 \vL. Benco and   
                 M. Li\vska and   
                    P. Mach and   
                      D. Tunega   Electronic Structure of Alumina Surface  341--350
           M. A. San Miguel and   
              C. J. Calzado and   
   Javier Fernández Sanz   First principles study of Na adsorption
                                  on TiO$_2$ (110) surface . . . . . . . . 351--357
Javier Fernández Sanz and   
        Hasssan Rabaâ and   
             Flor M. Poveda and   
  Antonio M. Márquez and   
              Carmen J. Calzado   Theoretical models for
                                  $\gamma$-Al$_2$O$_3$ (110) surface
                                  hydroxylation: An ab initio embedded
                                  cluster study  . . . . . . . . . . . . . 359--365
  João B. L. Martins and   
                Elson Longo and   
                Carlton A. Taft   CO$_2$ and NH$_3$ interaction with ZnO
                                  surface: An AM1 study  . . . . . . . . . 367--374
              Shen-Xiu Xiao and   
            Sheng-Yong Yang and   
                 Tian-Lang Chen   Electronic structure and catalytic
                                  properties of Waugh-type anion
                                  (NiMo$_9$O$_{32}$)$^{6-}$  . . . . . . . 375--378
            Junko Takahashi and   
           Masataka Nagaoka and   
                  Koichi Masuda   Quantum Mechanical Treatment for the
                                  Diffusion Process of a Hydrogen Atom on
                                  the Amorphous Water Ice Surface  . . . . 379--385
               Carme Rovira and   
             Michele Parrinello   Oxygen Binding to Iron-Porphyrin: A
                                  Density Functional Study Using Both LSD
                                  and LSD + GC Schemes . . . . . . . . . . 387--394
           Giuliano Alagona and   
              Caterina Ghio and   
         Alessandro Agresti and   
               Riccardo Pratesi   Ab initio relative stability of a few
                                  conformers of bilirubin in vacuo and
                                  in aqueous solution (PCM)  . . . . . . . 395--405
          Rudolf Friedemann and   
            Anne Von Fircks and   
                 Stefan Naumann   GROMOS-MD Simulations on the Coenzyme
                                  Thiamin Diphosphate in Apoenzyme
                                  Environment  . . . . . . . . . . . . . . 407--413

International Journal of Quantum Chemistry
Volume 70, Number 3, 1998

             Chitrani Medhi and   
            S. P. Bhattacharyya   Macroscopic Solvent Polarization-Induced
                                  Reorganization of the Electron Density
                                  in Different Excited States: A Study on
                                  Formaldehyde Molecule by a
                                  Multiconfiguration Self-Consistent
                                  Reaction-Field Method  . . . . . . . . . 415--428
                  Jacob Katriel   Products of Arbitrary Class-Sums in the
                                  Symmetric Group  . . . . . . . . . . . . 429--440
              Bijoy Kr. Dey and   
                      B. M. Deb   Femtosecond Quantum Fluid Dynamics of
                                  Helium Atom Under an Intense Laser Field 441--474
               D. Belmiloud and   
                       M. Jacon   DVR Study of the ${\rm A}_2{\rm B}_2
                                  \leftarrow {\rm X}^2{\rm A}_1$
                                  Absorption Spectrum of ${\rm NO}_2$  . . 475--489
         Masanori Tachikawa and   
              Kazuhide Mori and   
            Kazunari Suzuki and   
                   Kaoru Iguchi   Full Variational Molecular Orbital
                                  Method: Application to the
                                  Positron-Molecule Complexes  . . . . . . 491--501
                Y. Anusooya and   
         Aparna Chakrabarti and   
             Swapan K. Pati and   
                   S. Ramasesha   Ring Currents in Condensed Ring Systems  503--513
                 Qinmi Wang and   
             Hualiang Jiang and   
             Jianzhong Chen and   
               Kaixian Chen and   
                       Ruyun Ji   On the possible reaction pathway for the
                                  acylation of AChE-catalyzed hydrolysis
                                  of ACh: Semiempirical quantum chemical
                                  study  . . . . . . . . . . . . . . . . . 515--525
                      Anonymous   Books received . . . . . . . . . . . . . 527--527

International Journal of Quantum Chemistry
Volume 70, Number 4-5, 1998

                      Anonymous   Introduction . . . . . . . . . . . . . . 529--529
             David A. Mazziotti   3,5-Contracted Schrödinger Equation:
                                  Determining Quantum Energies and Reduced
                                  Density Matrices Without Wave Functions  557--570
Péter R. Surján and   
Mihály Kállay and   
          Ágnes Szabados   Nonconventional Partitioning of the
                                  Many-Body Hamiltonian for Studying
                                  Correlation Effects  . . . . . . . . . . 571--581
               Kieron Burke and   
           Federico G. Cruz and   
                  Kin-Chung Lam   Unambiguous Exchange --- Correlation
                                  Energy Density for Hooke's Atom  . . . . 583--589
                V. Karasiev and   
        E. V. Ludeña and   
          R. López-Boada   SCF Calculations with Density-Dependent
                                  Local-Exchange Potential . . . . . . . . 591--600
         T. Daniel Crawford and   
                John F. Stanton   Investigation of an Asymmetric
                                  Triple-Excitation Correction for
                                  Coupled-Cluster Energies . . . . . . . . 601--611
                      W. Wenzel   Excitation Energies in
                                  Brillouin--Wigner-Based Multireference
                                  Perturbation Theory  . . . . . . . . . . 613--622

International Journal of Quantum Chemistry
Volume 70, Number 4--5, 1998

                Frank E. Harris   More About the Leaky Aquifer Function    623--626

International Journal of Quantum Chemistry
Volume 70, Number 4-5, 1998

              Burke Ritchie and   
         Charles A. Weatherford   Use of a Fast Fourier Transform (FFT) 3D
                                  Time-Dependent Schrödinger Equation
                                  Solver in Molecular Electronic Structure 627--635
    Thorstein Thorsteinsson and   
                David L. Cooper   Modern Valence Bond Descriptions of
                                  Molecular Excited States: An Application
                                  of CASVB . . . . . . . . . . . . . . . . 637--650
                    J. V. Ortiz   Approximate Brueckner orbitals and
                                  shakeup operators in electron propagator
                                  calculations: Applications to F$^-$ And
                                  OH$^-$ . . . . . . . . . . . . . . . . . 651--658
                 Y. Shigeta and   
               H. Takahashi and   
                S. Yamanaka and   
                  M. Mitani and   
                   H. Nagao and   
                   K. Yamaguchi   Density Functional Theory Without the
                                  Born--Oppenheimer Approximation and Its
                                  Application  . . . . . . . . . . . . . . 659--669
                Zhixin Qian and   
                   Viraht Sahni   Analytical Asymptotic Structure of the
                                  Pauli, Coulomb, and Correlation-Kinetic
                                  Components of the Kohn--Sham Theory
                                  Exchange --- Correlation Potential in
                                  Atoms  . . . . . . . . . . . . . . . . . 671--680
                 Á. Nagy   Excited States in Density Functional
                                  Theory . . . . . . . . . . . . . . . . . 681--691
            M. C. Michelini and   
                R. Pis Diez and   
                   A. H. Jubert   A Density Functional Study of Small
                                  Nickel Clusters  . . . . . . . . . . . . 693--701
                Mark J. Hagmann   Stable and Efficient Numerical Method
                                  for Solving the Schrödinger Equation to
                                  Determine the Response of Tunneling
                                  Electrons to a Laser Pulse . . . . . . . 703--710
             Sergei Tretiak and   
          Vladimir Chernyak and   
                  Shaul Mukamel   Excited Electronic States of
                                  Carotenoids: Time-Dependent
                                  Density-Matrix-Response Algorithm  . . . 711--727
      Alexander J. McKellar and   
               Dodi Heryadi and   
                Danny L. Yeager   Balanced complete active space choices
                                  with the multiconfigurational spin
                                  tensor electron propagator method: The
                                  vertical ionization potentials of NH$_2$ 729--736
               Kenji Kamada and   
                Minoru Ueda and   
               Hidemi Nagao and   
                 Keiko Tawa and   
             Takushi Sugino and   
                 Yo Shimizu and   
                      Koji Ohta   Effect of Heavy Atom on the Second
                                  Hyperpolarizability of Tetrahydrofuran
                                  Homologs Investigated by Ab Initio
                                  Molecular Orbital Method . . . . . . . . 737--743
          Agostinho Serrano and   
                  Sylvio Canuto   Structure Dependence of the Low-Lying
                                  Excited States and the First Dipole
                                  Hyperpolarizability of Phenol Blue . . . 745--750
        Beno\^\it Champagne and   
   Éric A. Perp\`ete and   
        Jean-Marie André   Nonresonant frequency dispersion of the
                                  electronic second hyperpolarizability of
                                  all-trans polysilane chains: An ab
                                  initio TDHF oligomeric approach  . . . . 751--761
             Anna Calderone and   
              Jean-Pol Vigneron   Computation of the Electromagnetic
                                  Harmonics Generation by Stratified
                                  Systems Containing Nonlinear Layers  . . 763--770
                Shashi P. Karna   Theory and Calculations of Electric
                                  Field Effects on Hyperfine Interactions  771--778
                    N. H. March   Differential Equations for Ground-State
                                  Electron Density and Slater Sum in Atoms
                                  and Molecules With and Without External
                                  Fields . . . . . . . . . . . . . . . . . 779--788
                  P. Schmelcher   Ground States of Atoms and Molecules in
                                  Strong Magnetic Fields . . . . . . . . . 789--795
           Leslie G. Butler and   
         Andrew W. Maverick and   
        Cenobio H. Gallegos and   
         Jeffrey D. Goettee and   
          Bruce R. Marshall and   
          C. Maxwell Fowler and   
           Dwight G. Rickel and   
         Joseph M. Gonzales and   
              Leonard J. Tabaka   Some Aspects of Data Processing for an
                                  Optical Absorption Experiment in a
                                  Pulsed 1000-Tesla Magnet . . . . . . . . 797--804
            Carlos F. Bunge and   
      Rocio Jáuregui and   
                Eugenio Ley-Koo   Optimal Decoupling of Positive- and
                                  Negative-Energy Orbitals in Relativistic
                                  Electronic Structure Calculations Beyond
                                  Hartree--Fock  . . . . . . . . . . . . . 805--812
        Marius Jonas Vilkas and   
          Yasuyuki Ishikawa and   
                     Konrad Koc   Second-Order Multiconfigurational
                                  Dirac--Fock Calculations on Boronlike
                                  Ions . . . . . . . . . . . . . . . . . . 813--823
                 J. C. Boettger   Relativistic Effects on the Structural
                                  Phase Stability of Molybdenum  . . . . . 825--830
             Eugene S. Kryachko   Water Cluster Approach to Study
                                  Hydrogen-Bonded Pattern in Liquid Water:
                                  Ab Initio Orientational Defects in Water
                                  Hexamers and Octamers  . . . . . . . . . 831--853
                Leonid Gorb and   
              Jerzy Leszczynski   Intramolecular Proton Transfer in
                                  Monohydrated Tautomers of Cytosine: An
                                  Ab Initio Post-Hartree--Fock Study . . . 855--862
Lumelle A. Schmiedekamp-Schneeweis and   
              Judy Ozment Payne   Intramolecular Hydrogen Bonding in
                                  Resonance-Stabilized Systems . . . . . . 863--875
            Christoph Ebner and   
             Roland Sansone and   
                 Michael Probst   Quantum Chemical Study of the
                                  Interaction of Nitrate Anion with Water  877--886
            Yao-Yuan Chuang and   
      Christopher J. Cramer and   
              Donald G. Truhlar   The Interface of Electronic Structure
                                  and Dynamics for Reactions in Solution   887--896
              Michael F. Herman   The Development of Semiclassical
                                  Dynamical Methods and Their Application
                                  to Vibrational Relaxation in
                                  Condensed-Phase Systems  . . . . . . . . 897--907
                 Anil Kumar and   
             Bidhan C. Saha and   
         Charles A. Weatherford   Single-electron-capture cross sections
                                  by alpha-particles from ground state
                                  K$(4s)$ and Rb$(5s)$: A molecular-state
                                  approach . . . . . . . . . . . . . . . . 909--917
                   L. E. Porter   Bethe--Bloch Stopping-Power Parameters
                                  for GaAs and ZnSe  . . . . . . . . . . . 919--924
               Amy J. Boone and   
            David H. Magers and   
            Jerzy Leszczy\'nski   Searches on the potential energy
                                  hypersurfaces of GeCH$_2$, GeSiH$_2$,
                                  and Ge$_2$ H$_2$ . . . . . . . . . . . . 925--932
             Mark E. Casida and   
              Kim C. Casida and   
              Dennis R. Salahub   Excited-state potential energy curves
                                  from time-dependent density-functional
                                  theory: A cross section of
                                  formaldehyde's $^1A_1$ manifold  . . . . 933--941
         Joseph M. Paikeday and   
               Amber Longstreet   Effective Potential for $e$-Neon and
                                  $e$-Argon Scattering by DCS Minimization
                                  at Intermediate Energies . . . . . . . . 943--950
     Humberto Soscún and   
    Javier Hernández and   
            Olga Castellano and   
       Gilberto Díaz and   
                Alan Hinchliffe   Ab Initio SCF-MO Study of the Topology
                                  of the Charge Distribution of Acid Sites
                                  of Zeolites  . . . . . . . . . . . . . . 951--960
                Ming-Der Su and   
                    San-Yan Chu   Singlet-triplet splitting and the
                                  activation of C\singlebondH bond for
                                  ($\eta^5$-C$_5$H$_5$)M(CO) isoelectronic
                                  fragments: A theoretical study . . . . . 961--971
           F. De Brito Mota and   
                J. F. Justo and   
                      A. Fazzio   Structural and Electronic Properties of
                                  Silicon Nitride Materials  . . . . . . . 973--980
              Gustavo A. Arteca   Analysis of Three-Dimensional Molecular
                                  Shape Using Surface Area and Molecular
                                  Volume Scaling Descriptors . . . . . . . 981--992
                A. V. Larin and   
              D. P. Vercauteren   Approximations of the Mulliken Charges
                                  for the Oxygen and Silicon Atoms of
                                  Zeolite Frameworks Calculated with a
                                  Periodic Hartree--Fock Scheme  . . . . . 993--1001
          Janet E. Del Bene and   
              John D. Watts and   
             Rodney J. Bartlett   Structure and properties of
                                  NH$_5$$^{2+}$: A dication with two
                                  2-electron 3-center bonds  . . . . . . . 1003--1007
        Jan Cz. Dobrowolski and   
          Aleksander P. Mazurek   C$_{60}$ carbyne knots (from 0$_1$ to
                                  6$_3$): Theoretical NMR spectra  . . . . 1009--1015
                T. Levitina and   
             E. J. Brändas   Perturbed Ellipsoidal Wave Functions for
                                  Quantum Scattering . . . . . . . . . . . 1017--1022
                Lars Freund and   
              Martin Klessinger   Photochemical Reaction Pathways of
                                  Ethylene . . . . . . . . . . . . . . . . 1023--1028
                S. Castillo and   
                  V. Bertin and   
            E. Solano-Reyes and   
             H. Luna-Garcia and   
                    A. Cruz and   
                     E. Poulain   Theoretical Studies on Hydrogen
                                  Activation by Iridium Dimers . . . . . . 1029--1035
          O. Dolgounitcheva and   
           V. G. Zakrzewski and   
                J. V. Ortiz and   
                 G. V. Ratovski   Electron Propagator Theory of
                                  Conformational Effects on Anisole and
                                  Thioanisole Photoelectron Spectra  . . . 1037--1043
                 I. Flamant and   
              J. G. Fripiat and   
                    J. Delhalle   Advantages of the Fourier Space RHF Band
                                  Structure Approach: Application to
                                  Polyoxymethylene Using a Distributed
                                  Basis Set of $s$-Type Gaussian Functions 1045--1054
             Petter Persson and   
            Arvids Stashans and   
      Robert Bergström and   
                    Sten Lunell   Periodic INDO calculations of organic
                                  adsorbates on a TiO$_2$ surface  . . . . 1055--1066
              Simon Dorfman and   
                 David Fuks and   
                   Vlad Liubich   Sign of the Interaction Parameter in
                                  Disordered Fe-Al Alloys  . . . . . . . . 1067--1073
               Hidemi Nagao and   
              Masaki Mitani and   
          Masamichi Nishino and   
           Yasuteru Shigeta and   
          Yasunori Yoshioka and   
              Kizashi Yamaguchi   Possibility of Charge-Mediated
                                  Superconductors in the Intermediate
                                  Region of Metal-Insulator Transitions    1075--1084
            Donald E. Ellis and   
              Simon Dorfman and   
                 David Fuks and   
             Ronit Evenhaim and   
               Kleber C. Mundim   Embedded Cluster and Supercell Study of
                                  the Structure of the Interstitial Cu-C
                                  Solid Solutions  . . . . . . . . . . . . 1085--1092
          Jean-Pol Vigneron and   
            Abboud Benaissa and   
           Isabelle Derycke and   
                Alain Wiame and   
                     R. Sporken   Atomic motion at germanium surfaces:
                                  Scanning tunneling microscopy and Monte
                                  Carlo simulations  . . . . . . . . . . . 1093--1097

International Journal of Quantum Chemistry
Volume 70, Number 6, 1998

                      Anonymous   Published Symposia . . . . . . . . . . . XII
                      Anonymous   Volume Table of Contents . . . . . . . . I
                      Anonymous   Introduction . . . . . . . . . . . . . . 1099--1099
                S. M. Tasso and   
            L. Bruno-Blanch and   
             G. L. Estiú   On the Origin of the Lack of
                                  Anticonvulsant Activity of Some
                                  Valpromide Derivatives . . . . . . . . . 1127--1136
             Jane S. Murray and   
           Fakher Abu-Awwad and   
             Peter Politzer and   
           Leslie C. Wilson and   
           Allan S. Troupin and   
                   Ryan E. Wall   Molecular Surface Electrostatic
                                  Potentials of Anticonvulsant Drugs . . . 1137--1143
Cristiano Ruch Werneck Guimarães and   
Joaquim Delphino Da Motta Neto and   
    Ricardo Bicca De Alencastro   Phytochrome Structure: A New
                                  Methodological Approach  . . . . . . . . 1145--1157
       Krassimir K. Stavrev and   
              Michael C. Zerner   Studies on the Hydrogenation Steps of
                                  the Nitrogen Molecule at the \em
                                  Azotobacter vinelandii Nitrogenase Site  1159--1168
              Michael Ramek and   
                  Sanja Tomic\'   RHF Conformational Analysis of the Auxin
                                  Phytohormones $n$-Ethyl-Indole-3-Acetic
                                  Acid $(n = 4, 5, 6)$ . . . . . . . . . . 1169--1175
             George R. Pack and   
                 Linda Wong and   
                      Gene Lamm   P$K_a$ of cytosine on the third strand
                                  of triplex DNA: Preliminary
                                  Poisson--Boltzmann calculations  . . . . 1177--1184
          Stephen P. Molnar and   
                  James W. King   Parametric Transform and Moment Indices
                                  in the Molecular Dynamics of $n$-Alkanes 1185--1194
            M. L. Lorenzini and   
            L. Bruno-Blanch and   
             G. L. Estiú   Theoretical Approach to the
                                  Pharmacophoric Pattern of GABAB Analogs  1195--1208
             Milan Randi\'c and   
            Jan Cz. Dobrowolski   Optimal Molecular Connectivity
                                  Descriptors for Nitrogen-Containing
                                  Molecules  . . . . . . . . . . . . . . . 1209--1215
                      Anonymous   Volume Title Page  . . . . . . . . . . . 1217


International Journal of Quantum Chemistry
Volume 71, Number 1, 1999

              H. L. Kennedy and   
                        Y. Zhao   Evaluation of Integrals over STOs on
                                  Different Centers and the Complementary
                                  Convergence Characteristics of
                                  Ellipsoidal-Coordinate and Zeta-Function
                                  Expansions . . . . . . . . . . . . . . . 1--13
              M. W. Cadilhe and   
              J. J. Soares Neto   Classical Four-Body Problem in
                                  Hyperspherical Coordinates . . . . . . . 15--24
            Yannis Komninos and   
        Cleanthes A. Nicolaides   Molecular Shape, Shape of the
                                  Geometrically Active Atomic States, and
                                  Hybridization  . . . . . . . . . . . . . 25--34
           Hiroshi Ichikawa and   
                Atsushi Yoshida   Complete One- and Two-Center
                                  Partitioning Scheme for the Total Energy
                                  in the Hartree--Fock Theory  . . . . . . 35--46
          Thomas R. Cundari and   
                      Wentao Fu   Reaction pathways for model II-VI
                                  precursors: A computational study  . . . 47--56
           Regina R. Monaco and   
        William C. Gardiner and   
              Stephen Kirschner   Semiempirical Studies of Ring Twisting
                                  in cis-Stilbene and Related Biomolecules 57--62
   Mohammadou Mérawa and   
        Michel Rérat and   
                Albert Lichanot   Compton Profiles and Polarizability as
                                  Two Similar Probes of the Electronic
                                  Structure of 14 Electron Diatomic
                                  Molecules: An Ab Initio Study  . . . . . 63--74
                Wan-Ping Hu and   
             Sean A. Harris and   
           Peter W. Harland and   
               Leon F. Phillips   Collisional Reorientation of
                                  Symmetric-Top Molecules in Stark Fields  75--82
              Hidetsugu Ikegami   Coherent positronium molecule Ps$_n$ and
                                  scanning clustering microscopy . . . . . 83--99
                 Tarmo Tamm and   
             Jüri Tamm and   
                  Mati Karelson   A Quantum-Mechanical Study of Oxidized
                                  Oligopyrroles  . . . . . . . . . . . . . 101--109
              Lawrence J. Dunne   Application of the Field-Theoretic
                                  Method of Bohm and Pines to a Study of
                                  the Metal-Insulator Transition in Doped
                                  Dielectric Media . . . . . . . . . . . . 111--120

International Journal of Quantum Chemistry
Volume 71, Number 2, 1999

           Gloria E. Moyano and   
      José L. Villaveces   Approximation to Wave Functions,
                                  Energies, and Energy Derivatives for
                                  Molecular Systems Based on Distribution
                                  Theory . . . . . . . . . . . . . . . . . 121--132
             Shmuel Zilberg and   
                    Yehuda Haas   The Electron-Pair Origin of
                                  Antiaromaticity: Spectroscopic
                                  Manifestations . . . . . . . . . . . . . 133--145
                         R. Eid   Higher Order Finite Element Solution of
                                  the One-Dimensional Schrödinger Equation  147--152
              A. L. Almeida and   
           J. B. L. Martins and   
                 C. A. Taft and   
                   E. Longo and   
               W. A. Lester Jr.   Theoretical Study of Water Coverage on
                                  MgO Surfaces . . . . . . . . . . . . . . 153--165
             David C. Moule and   
           Richard H. Judge and   
               Haisheng Liu and   
                  Edward C. Lim   Torsional symmetry dependence of $S_1$
                                  dynamics in molecules that undergo
                                  methyl internal rotation . . . . . . . . 167--176
                  S. Yamada and   
                  M. Nakano and   
                   H. Nagao and   
                   K. Yamaguchi   Electron Correlation and Structure
                                  Dependencies of the Second
                                  Hyperpolarizability of Ethylene  . . . . 177--183
               J. C. Angulo and   
                      E. Romera   Improved Upper Bounds for the Atomic
                                  Ionization Potential . . . . . . . . . . 185--189
               P. C. Mishra and   
                     Anil Kumar   Modified Hybridization Displacement
                                  Charge Scheme for $\pi$-Electron
                                  Systems: Study of Molecular
                                  Electrostatic Potential Maps . . . . . . 191--200
                   Ying Dai and   
                 Shi-liang Ding   Lie Algebraic Approach to Multiphoton
                                  Excitation of Diatomic Molecules in
                                  Intense Laser Fields . . . . . . . . . . 201--207
        Cleanthes A. Nicolaides   On the Application of Conventional
                                  Quantum Chemistry Methods of Computation
                                  to States Perturbed by the Continuous
                                  Spectrum . . . . . . . . . . . . . . . . 209--213
              Michael C. Zerner   Book review  . . . . . . . . . . . . . . 215--215

International Journal of Quantum Chemistry
Volume 71, Number 3, 1999

                I. Lukovits and   
               S. Nikoli\'c and   
                N. Trinajsti\'c   Resistance Distance in Regular Graphs    217--225
      Mireille Defranceschi and   
                 Claude Le Bris   Computing a Molecule in Its Environment:
                                  A Mathematical Viewpoint . . . . . . . . 227--250
             Motoyuki Shiga and   
              Fumihiko Aiga and   
                Kotoku Sasagane   Dynamic Hyperpolarizabilities in
                                  Mòller--Plesset Perturbation Theory . . . 251--271
                    S. El-Taher   Theoretical Study on the Gas-Phase
                                  Reactivity of Halogenated Alkylperoxyl
                                  Radicals Toward Alkenes  . . . . . . . . 273--283
                D. Wechsler and   
                       J. Ladik   Contribution to the Theory of
                                  High-Temperature Superconductivity in
                                  YBa$_2$Cu$_3$O$_7$ . . . . . . . . . . . 285--294

International Journal of Quantum Chemistry
Volume 71, Number 4, 1999

                  M. Nakano and   
                  S. Yamada and   
                   H. Nagao and   
                   K. Yamaguchi   Numerical coupled Liouville approach:
                                  Application to second
                                  hyperpolarizability of molecular
                                  aggregate  . . . . . . . . . . . . . . . 295--306
                F. E. Jorge and   
                    E. P. Muniz   Accurate Adapted Gaussian Basis Sets for
                                  the Atoms from H Through Xe  . . . . . . 307--312
                   Maofa Ge and   
                Jikang Feng and   
                 Cheng Yang and   
                   Zhiru Li and   
                  Chiachung Sun   DFT studies on Ti$_n$C$_{2n}$ $(n =
                                  1{\rm --}6)$ clusters  . . . . . . . . . 313--318
                 Josep M. Oliva   Bonding in Benzene Methylene Isomers:
                                  Modern VB Study Using Spin-Coupled
                                  Theory . . . . . . . . . . . . . . . . . 319--327
                  S. Yamada and   
                  M. Nakano and   
                   K. Yamaguchi   CAS-SCF and Density Functional
                                  Calculations of Second
                                  Hyperpolarizabilities for a Nitronyl
                                  Nitroxide Radical  . . . . . . . . . . . 329--336
                    V. S. Gurin   Quantum chemistry of quantum
                                  size-effects in semiconductors: Small
                                  clusters electronic structure
                                  calculations . . . . . . . . . . . . . . 337--341
             Genady Davidov and   
                 David Fuks and   
              Simon Dorfman and   
              Genrich L. Krasko   Volume-Dependent Potential Approach for
                                  Tungsten . . . . . . . . . . . . . . . . 343--348
                S. M. Patra and   
                S. Vishveshwara   Classification of Polymer Structures by
                                  Graph Theory . . . . . . . . . . . . . . 349--356
           Hendrik J. Monkhorst   Book review  . . . . . . . . . . . . . . 357--358

International Journal of Quantum Chemistry
Volume 71, Number 5, 1999

                A. V. Titov and   
                 N. S. Mosyagin   Generalized relativistic effective core
                                  potential: Theoretical grounds . . . . . 359--401
              Fumihiko Aiga and   
                   Tsukasa Tada   Multiple Cluster Model (MCM) for Surface
                                  Reaction Systems . . . . . . . . . . . . 403--413
             J. A. Cogordan and   
                 M. Mayoral and   
                 E. Angeles and   
              R. A. Toscano and   
             R. Martínez   Neuroleptic and antidepressant tricyclic
                                  compounds: Theoretical study for
                                  predicting their biological activity by
                                  semiempirical, density functional, and
                                  Hartree--Fock methods  . . . . . . . . . 415--432
           Carlos Kubli-Garfias   Comparative Study of the Electronic
                                  Structure of Pregnanolones by Ab Initio
                                  Theory . . . . . . . . . . . . . . . . . 433--440
           Hendrik J. Monkhorst   Book review  . . . . . . . . . . . . . . 441--442

International Journal of Quantum Chemistry
Volume 71, Number 6, 1999

                      Anonymous   Volume Table of Contents . . . . . . . . i
                  I. Porras and   
           F. Arias De Saavedra   Description of correlated densities for
                                  few-electron atoms by simple functional
                                  forms  . . . . . . . . . . . . . . . . . 443--454
                  I. Porras and   
        D. Matthew Feldmann and   
              Frederick W. King   A nonlinear programming approach to
                                  lower bounds for the ground-state energy
                                  of helium  . . . . . . . . . . . . . . . 455--463
                 J. Morales and   
          J. J. Peña and   
                  G. Ovando and   
                      V. Gaftoi   Theoretical and Computational
                                  Development --- Generalized Potentials:
                                  Free Particle, Harmonic, and Morse
                                  Partner Potentials . . . . . . . . . . . 465--472
               Viraht Sahni and   
                 Marlina Slamet   Electron correlations in Kohn--Sham
                                  exchange-only theory . . . . . . . . . . 473--480
               Branko S. Jursic   High-Level Ab Initio Computational Study
                                  of Doublet and Quartet Nitrogen Reaction
                                  with Methane . . . . . . . . . . . . . . 481--490
            Toshikatsu Koga and   
        Katsutoshi Kanayama and   
            Shinya Watanabe and   
                Ajit J. Thakkar   Analytical Hartree--Fock wave functions
                                  subject to cusp and asymptotic
                                  constraints: He to Xe, Li$^+$ to Cs$^+$,
                                  H$^-$ to I$^-$ . . . . . . . . . . . . . 491--497
                 M. E. Alikhani   Structural, vibrational, and bonding
                                  analysis of M$_2$\bondSiO (M = Li or Ag)
                                  using density functional theory  . . . . 499--503
Juan Sebastian Gómez-Jeria and   
           Luis Lagos-Arancibia   Quantum-Chemical Structure-Affinity
                                  Studies on Kynurenic Acid Derivatives as
                                  Gly/NMDA Receptor Ligands  . . . . . . . 505--511
                   Erik Deumens   Book Review  . . . . . . . . . . . . . . 513--514
                      Anonymous   Volume Title Page  . . . . . . . . . . . 515


International Journal of Quantum Chemistry
Volume 72, Number 1, 1999

        Rafie H. Abu-Eittah and   
                  A. M. Al-Omar   Electronic Absorption Spectra of Some
                                  Highly Perturbed N-Sulfinylanilines:
                                  Molecular Orbital Treatment  . . . . . . 1--13
            Fateh S. Nandel and   
              Nandita Malik and   
            Balvinder Singh and   
                  D. V. S. Jain   Conformational structure of peptides
                                  containing dehydroalanine: Formation of
                                  $\beta$-bend ribbon structure  . . . . . 15--23
                  Ari Lahti and   
              Matti Hotokka and   
              Kari Neuvonen and   
          Gunnar Karlström   A CASSCF study on the lowest
                                  $\pi\rightarrow\pi*$ excitation of
                                  urocanic acid  . . . . . . . . . . . . . 25--37
            Marian Czerwi\'nski   Local density functional theory applied
                                  to spin coupling in Fe$_6$S$_6$$^{5+}$
                                  supercluster . . . . . . . . . . . . . . 39--51
                 Guosen Yan and   
                   Ying Xue and   
                    Daiqian Xie   Theoretical Studies of Force Fields and
                                  IR Spectra of Isocytosine  . . . . . . . 53--60
            Andrea Caneschi and   
  Fabrizia Fabrizi de Biani and   
                  Lars Kloo and   
                  Piero Zanello   Magnetic and Redox Properties in
                                  Hydroxo- and Alkoxo-Bridged Fe(III)
                                  Binuclear Complexes: A Density
                                  Functional Study . . . . . . . . . . . . 61--71
             Djamal Bouzida and   
              Paul A. Rejto and   
             Sandra Arthurs and   
          Anthony B. Colson and   
           Stephan T. Freer and   
         Daniel K. Gehlhaar and   
                Veda Larson and   
              Brock A. Luty and   
              Peter W. Rose and   
          Gennady M. Verkhivker   Computer Simulations of Ligand-Protein
                                  Binding with Ensembles of Protein
                                  Conformations: A Monte Carlo Study of
                                  HIV-1 Protease Binding Energy Landscapes 73--84

International Journal of Quantum Chemistry
Volume 72, Number 2, 1999

               Robert Ponec and   
       Ramon Carbó-Dorca   Chemical bonds from the condition of
                                  minimal pair fluctuation: Correlated
                                  case . . . . . . . . . . . . . . . . . . 85--91
              Frederick W. King   Convergence accelerator approach for the
                                  evaluation of some three-electron
                                  integrals containing explicit $r_{ij}$
                                  factors  . . . . . . . . . . . . . . . . 93--99
                Rikuzo Seto and   
             Ivan V. Stankevich   On an Application of the Intermediate
                                  Hamiltonian Method for Molecular Systems 101--107
              Daniel Zeroka and   
            James O. Jensen and   
                Alan C. Samuels   Infrared Spectra of Some Isotopomers of
                                  Isopropylamine: A Theoretical Study  . . 109--126
               Robert Ponec and   
          Roberto C. Bochicchio   Nonlinear pair population analysis: The
                                  study of basis-set dependence  . . . . . 127--137
              Young-Kyu Han and   
              Cheolbeom Bae and   
                   Yoon Sup Lee   Two-Component Calculations of Spin-Orbit
                                  Effects for a van der Waals Molecule
                                  Rn$_2$ . . . . . . . . . . . . . . . . . 139--143
             Soo Gyeong Cho and   
                  Bang Sam Park   Ab initio and density functional studies
                                  on bonding nature of the N\bondN bonds
                                  in 1,2,5-trinitroimidazole and
                                  1,2,4,5-tetranitroimidazole  . . . . . . 145--154
                  S. B. Trickey   Book review  . . . . . . . . . . . . . . 155--156

International Journal of Quantum Chemistry
Volume 72, Number 3, 1999

          André Melo and   
        Maria João Ramos   A New Partitioning Scheme for Molecular
                                  Interacting Systems Within a
                                  Multiconfigurational or
                                  Monoconfigurational Hartree--Fock
                                  Formalism  . . . . . . . . . . . . . . . 157--176
             M. Theologitis and   
             G. C. Screttas and   
               S. G. Raptis and   
             M. G. Papadopoulos   The Polarizability and the Second
                                  Hyperpolarizability of
                                  Tetrakis(phenylethynyl)ethene and
                                  Several of Its Lithiated Derivatives . . 177--187
                      Li-Hwa Lu   Density Functional Study of
                                  Tricyclo(3,3,1,13,7)decane and
                                  Tricyclo(3,3,1,13,7)decsilane and Their
                                  Halogen Derivatives  . . . . . . . . . . 189--198
                Qian Shu Li and   
                   Au Chin Tang   Vibration Spectra and NMR Spectra of
                                  Octahedral ($O_h$ and $O$) Fullerenes    199--205
              B. L. Burrows and   
                 A. T. Amos and   
                  S. G. Davison   Approximations in the Theory of Charge
                                  Transfer Through Bridged Systems . . . . 207--220
                     Xin Xu and   
                Xin Lü and   
                Nanqin Wang and   
               Qianer Zhang and   
             Masahiro Ehara and   
              Hiroshi Nakatsuji   CASSCF Study of Bonding in NiCO and FeCO 221--231
Jonathan C. Rienstra-Kiracofe and   
          Henry F. Schaefer III   Book review  . . . . . . . . . . . . . . 233--234

International Journal of Quantum Chemistry
Volume 72, Number 4, 1999

                      Anonymous   Lionel Goodman . . . . . . . . . . . . . 235
                      Anonymous   Photo of Lionel Goodman  . . . . . . . . 235--235
                  Michael Kasha   Introduction: Lionel Goodman's Research
                                  Career . . . . . . . . . . . . . . . . . 237--237
                      Anonymous   Biographical Sketch --- Lionel Goodman   239--239
                      Anonymous   Lionel Goodman --- Publications  . . . . 241--244
                      Anonymous   PhD Students and Post-Doctoral Fellows
                                  of Lionel Goodman  . . . . . . . . . . . 245--245
                      Anonymous   List of participants . . . . . . . . . . 247--247
      Andrzej A. Jarz\kecki and   
         Ernest R. Davidson and   
                    Quan Ju and   
           Charles S. Parmenter   Scaled Quantum Mechanical Study of
                                  Vibrational Force Field for
                                  $p$-difluorobenzene and
                                  $p$-fluorotoluene  . . . . . . . . . . . 249--260
                    R. Lefebvre   High-Frequency Floquet Theory: Test of
                                  the Applicability of the Golden Rule . . 261--267
            J. K. Badenhoop and   
                    F. Weinhold   Natural Steric Analysis of Internal
                                  Rotation Barriers  . . . . . . . . . . . 269--280
           Hendrik J. Monkhorst   Views of a Molecule by Chemists and
                                  Physicists . . . . . . . . . . . . . . . 281--285
              Hideki Mizobe and   
             Hiroko Shimada and   
                Ryoichi Shimada   Pressure-Induced Phase Transitions of
                                  1,2,4,5- Tetrafluorobenzene Crystal  . . 287--293
            Debora Henseler and   
          Rupert Rebentisch and   
              Georg Hohlneicher   Interconversions of $Z$-1,3,5-hexatriene
                                  conformers: A theoretical study  . . . . 295--305
                A. M. Mebel and   
                  H. L. Lin and   
                      S. H. Lin   Ab initio molecular orbital and density
                                  functional study of the C$_6$
                                  H$_6$\.sI$_2$ complex in the ground and
                                  excited electronic states  . . . . . . . 307--318
              Peter Babinec and   
              Jerzy Leszczynski   An ab initio study of the structures and
                                  properties of the XH$_4$$^{2+}$ and
                                  XH$_6$$^{2+}$ (X = C, Si, Ge) dications  319--324
                   F. A. Matsen   The Freeon Theory of Molecular Magnets.
                                  III. The Linear Polyene Model  . . . . . 325--329
           Jerzy Cioslowski and   
                 Tereza Varnali   Systematic Analysis of Substituent
                                  Effects. II. Charges and Energies of
                                  Atoms in Fluorochloroethanes . . . . . . 331--339
             John G. Philis and   
           Constantine Kosmidis   Searching for the Conformers of
                                  $n$-Butylbenzene . . . . . . . . . . . . 341--345
            Bruce J. Fender and   
              Kurt W. Short and   
              David K. Hahn and   
               Patrik R. Callis   Vibrational Assignments for Indole with
                                  the Aid of Ultrasharp Phosphorescence
                                  Spectra  . . . . . . . . . . . . . . . . 347--356
                   Irwin Tobias   Quantum Theory of Thermal Fluctuations
                                  in DNA Miniplasmids  . . . . . . . . . . 357--360
            Mary K. Raymond and   
                    Josef Michl   Quantum Confinement Induced Collapse of
                                  a Large to a Small Radius Self-Trapped
                                  Exciton in a Permethylated Polysilane
                                  Chain  . . . . . . . . . . . . . . . . . 361--367
                   Xuan Yao and   
                Sean P. McGlynn   Optogalvanism in a Neon Plasma . . . . . 369--377
           Per-Olov Löwdin   Connection Between Semi-Empirical and Ab
                                  Initio Methods in the Quantum Theory of
                                  Molecular Electronic Spectra . . . . . . 379--391
               William H. Adams   Definition of Eigenproblems Suited to
                                  Intermolecular Perturbation Theory . . . 393--404
                Ming-Der Su and   
                    San-Yan Chu   Density functional theory of C\bondH
                                  bond activation by transition-metal
                                  complex: A ($\eta^5$-C$_5$H$_5$)ML (M =
                                  Rh, Ir; L = CH$_2$, CO, SH$_2$,
                                  PH$_3$)+CH$_4$ case study  . . . . . . . 405--410
            A. Vivier-Bunge and   
                   V. H. Uc and   
                  Y. G. Smeyers   Two-Dimensional Treatment of the
                                  Aldehydic Carbonyl Torsion and Hydrogen
                                  Wagging in Gas-Phase Propanal  . . . . . 411--420
      Javier Catalán and   
      Juan Carlos Del Valle and   
       Cristina Díaz and   
               Jose Palomar and   
          Jose L. G. De Paz and   
                  Michael Kasha   Solvatochromism of Fluorophores with an
                                  Intramolecular Hydrogen Bond and Their
                                  Use as Probes in Biomolecular Cavity
                                  Sites  . . . . . . . . . . . . . . . . . 421--438
                  B. S. Zou and   
               R. B. Little and   
                 J. P. Wang and   
                 M. A. El-Sayed   Effect of Different Capping Environments
                                  on the Optical Properties of CdS
                                  Nanoparticles in Reverse Micelles  . . . 439--450
              S. Gnanakaran and   
             R. M. Hochstrasser   Effect of Vibrational Coherence on
                                  Rotational Dynamics in Solution  . . . . 451--462
           William B. Davis and   
     Michael R. Wasielewski and   
                 Mark A. Ratner   Influence of Substituents and Chain
                                  Length on the Optical Properties of
                                  Poly(p-phenylenevinylene) Oligomers  . . 463--471

International Journal of Quantum Chemistry
Volume 72, Number 5, 1999

                  P. P. Schmidt   Hall Model Reaction Surface for HCN  . . 473--482
                   Yu. A. Rylov   Coupled Quantum-Classical Description in
                                  the Schrödinger Representation  . . . . . 483--498
     L. I. Gurski\uì and   
              L. I. Komarov and   
               A. M. Solodukhin   Group of Symmetry of the Periodic System
                                  of Chemical Elements . . . . . . . . . . 499--508
           Hideaki Ishikawa and   
             Kazuo Yamamoto and   
              Kazumi Fujima and   
                 Misako Iwasawa   An Accurate Numerical Multicenter
                                  Integration for Molecular Orbital Theory 509--523
              Kenji Mishima and   
               Koichi Yamashita   A Theoretical Study on Quantum Control
                                  of Photodissociation Dynamics by
                                  Ultrashort Chirped Laser Pulses  . . . . 525--532
              Michael C. Zerner   Book Review: \em The Symmetric Group in
                                  Quantum Chemistry, by Ruben Pauncz . . . 533--533
                   Frank Jensen   Book Review: \em Theoretical Organic
                                  Chemistry, by C. Parkanyi  . . . . . . . 535--535

International Journal of Quantum Chemistry
Volume 72, Number 6, 1999

                      Anonymous   Volume Table of Contents . . . . . . . . I
                  Dieter Schuch   Effective Description of the Dissipative
                                  Interaction Between Simple Model-Systems
                                  and Their Environment  . . . . . . . . . 537--547
         Huub J. J. van Dam and   
         Joop H. van Lenthe and   
             Paul J. A. Ruttink   Exact Size Consistency of Multireference
                                  Mòller--Plesset Perturbation Theory . . . 549--558
                   V. Gineityte   The Matrix Form of the Noncanonical
                                  Theory of Molecular Orbitals . . . . . . 559--570
               Branko S. Jursic   High-Level Ab Initio Computational Study
                                  of Acetylene Radical Cation and Anion
                                  Decomposition Process  . . . . . . . . . 571--579
               Boris Minaev and   
               Hans Ågren   Spin Uncoupling in Ethylene Activation
                                  by Palladium and Platinum Atoms  . . . . 581--596
              Yoshi-Ichi Suzuki   Structure of Molecular Energy Levels of
                                  Homonuclear Diatomic Molecules . . . . . 597--604
                      Anonymous   Volume Title Page  . . . . . . . . . . . 605


International Journal of Quantum Chemistry
Volume 73, Number 1, 1999

         Francesco Faglioni and   
         William A. Goddard III   GVB-RP: A reliable MCSCF wave function
                                  for large systems  . . . . . . . . . . . 1--22
      Thomas La Cour Jansen and   
               Sten Rettrup and   
                C. R. Sarma and   
           Jaap G. Snijders and   
                 Paolo Palmieri   On the evaluation of spin-orbit coupling
                                  matrix elements in a spin-adapted basis  23--27
            Joseph S. Francisco   An ab initio study of the structures and
                                  energetics of CH$_3$ OCl and CH$_3$ ClO  29--35
                      Jerzy Moc   On the kinetic stability of the SH$_3$ X
                                  species with X = F, Cl . . . . . . . . . 37--43
                Thomas Simonson   Dielectric relaxation in proteins:
                                  Microscopic and macroscopic models . . . 45--57

International Journal of Quantum Chemistry
Volume 73, Number 2, 1999

                Roman Osman and   
           Giuliano Alagona and   
                  Caterina Ghio   Introduction . . . . . . . . . . . . . . 59--60
          Cezary Czaplewski and   
 Marta Pasenkiewicz-Gierula and   
               Jerzy Ciarkowski   G Protein-coupled receptor-bioligand
                                  interactions modeled in a phospholipid
                                  bilayer  . . . . . . . . . . . . . . . . 61--70
          Francesca Fanelli and   
          Cristina Menziani and   
           Alexander Scheer and   
          Susanna Cotecchia and   
           Pier G. De Benedetti   Theoretical study on receptor-G protein
                                  recognition: New insights into the
                                  mechanism of the $\alpha$1b-adrenergic
                                  receptor activation  . . . . . . . . . . 71--83
            Anna M. Nilsson and   
     Mihirinie Wijaywardene and   
             George Gkoutos and   
            Keith M. Wilson and   
    Nelson Fernández and   
        Christopher A. Reynolds   Correlated mutations in the HLA class II
                                  molecule . . . . . . . . . . . . . . . . 85--96
                Frank E. Blaney   Homology modeling and ab initio
                                  calculations identify a basis for ligand
                                  selectivity for the PPAR$\gamma$ nuclear
                                  hormone receptor . . . . . . . . . . . . 97--111
             Djamal Bouzida and   
              Paul A. Rejto and   
          Gennady M. Verkhivker   Monte Carlo study of ligand-protein
                                  binding energy landscapes with the
                                  weighted histogram analysis method . . . 113--121
 György M. Keserü and   
István Kolossváry and   
   István Székely   Inhibitors of cytochrome P450 catalyzed
                                  insecticide metabolism: A rational
                                  approach . . . . . . . . . . . . . . . . 123--135
         Andrea T. Hadfield and   
           Adrian J. Mulholland   Active-site dynamics of ASADH-A
                                  bacterial biosynthetic enzyme  . . . . . 137--146
             Karin Kolmodin and   
             Johan Åqvist   Computational modeling of catalysis and
                                  binding in low-molecular-weight protein
                                  tyrosine phosphatase . . . . . . . . . . 147--159
                    G. Dive and   
                    D. Dehareng   Serine peptidase catalytic machinery:
                                  Cooperative one-step mechanism . . . . . 161--174
           Giuliano Alagona and   
              Caterina Ghio and   
                  Susanna Monti   Ab initio study of preferential
                                  interactions between aromatic side
                                  chains . . . . . . . . . . . . . . . . . 175--186
                L. De Gioia and   
                P. Fantucci and   
            B. Guigliarelli and   
                    P. Bertrand   Ab initio investigation of the
                                  structural and electronic differences
                                  between active-site models of [NiFe] and
                                  [NiFeSe] hydrogenases  . . . . . . . . . 187--195
               Maria Pavlov and   
   Margareta R. A. Blomberg and   
             Per E. M. Siegbahn   New aspects of H$_2$ activation by
                                  nickel-iron hydrogenase  . . . . . . . . 197--207
       Ursula Rothlisberger and   
                  Paolo Carloni   Ab initio molecular dynamics studies of
                                  a synthetic biomimetic model of
                                  galactose oxidase  . . . . . . . . . . . 209--218
                 Nadia Rega and   
             Maurizio Cossi and   
            Vincenzo Barone and   
   Christian Silvio Pomelli and   
                  Jacopo Tomasi   Toward an effective and reliable
                                  representation of solvent effects in the
                                  study of biochemical systems . . . . . . 219--227
                Jian Hui Wu and   
              Peter J. Winn and   
    György G. Ferenczy and   
        Christopher A. Reynolds   Solute polarization and the design of
                                  cobalt complexes as redox-active
                                  therapeutic agents . . . . . . . . . . . 229--236
          Elsa S. Henriques and   
           Margarida Bastos and   
   Carlos F. G. C. Geraldes and   
        Maria João Ramos   Computational approaches to the study of
                                  some lanthanide (III)-polyazamacrocyclic
                                  chelates for magnetic resonance imaging  237--248
              Rebecca Pogni and   
       Giovanni Della Lunga and   
                 Elena Busi and   
                Riccardo Basosi   Lineshape analysis of
                                  heme-protein-derived radicals based on
                                  simulation of EPR spectra  . . . . . . . 249--254
                      Anonymous   List of Participants . . . . . . . . . . 255--263

International Journal of Quantum Chemistry
Volume 73, Number 3, 1999

         Lue-Yung Chow Chiu and   
         Mohammad Moharerrzadeh   Fourier transform of spherical Laguerre
                                  Gaussian functions and its application
                                  in molecular integrals . . . . . . . . . 265--273
     Marek J. Wójcik and   
               Marek Boczar and   
                  Marzena Stoma   Spectroscopic and theoretical study of
                                  vibrational spectra of hydrogen-bonded
                                  tropolone  . . . . . . . . . . . . . . . 275--282
              Jin-Quan Chen and   
              Xiang-Jun Xin and   
              Peng-Dong Fan and   
                   Jia-Lun Ping   Algebraic expressions of irreducible
                                  bases for molecules C$_{20}$ H$_{20}$,
                                  C$_{80}$, and C$_{240}$  . . . . . . . . 283--297
               Branko S. Jursic   High level of ab initio and density
                                  functional theory evaluation of the
                                  C\bondO bond dissociation energies in
                                  the dimethyl ether anion . . . . . . . . 299--306
                 Anil Kumar and   
             Bidhan C. Saha and   
                Ali A. Khan and   
                Vijay Kumar and   
             Sunil K. Verma and   
              Krishna K. Prasad   Depopulation of low-Rydberg Na atom in
                                  collisions with rare gases: A
                                  molecular-state treatment  . . . . . . . 307--316
            Fernando Mendizabal   Theoretical study of the Au-ethylene
                                  interaction  . . . . . . . . . . . . . . 317--324

International Journal of Quantum Chemistry
Volume 73, Number 4, 1999

         Khaled Fakhreddine and   
             Hafez Kobeissi and   
                  Mahmoud Korek   Bound states of the coupled-channel
                                  Schrödinger equation: General eigenvalue
                                  function . . . . . . . . . . . . . . . . 325--332
           Valerio Magnasco and   
            Arnaldo Rapallo and   
               Massimo Casanova   New translation method for STOs and its
                                  application to calculation of overlap
                                  integrals  . . . . . . . . . . . . . . . 333--340
               J. Planelles and   
               J. Karwowski and   
            W. Jaskólski   Adaptation of one-electron basis sets to
                                  spatial confinements . . . . . . . . . . 341--347
                 Cheng Chen and   
                Shuang-Fuh Shyu   Theoretical study of single-bonded
                                  nitrogen cluster-type molecules  . . . . 349--356
              Youliang Wang and   
                   John R. Gunn   Computational study of structures and
                                  proton transfer in hydrogen-bonded
                                  ammonia complexes using semiempirical
                                  valence-bond approach  . . . . . . . . . 357--367
                Maciej Gutowski   Favorable performance of the DFT methods
                                  in predicting the minimum-energy
                                  structure of the lowest triplet state of
                                  WF$_4$ . . . . . . . . . . . . . . . . . 369--375
                Xin Lü and   
                     Xin Xu and   
                Nanqin Wang and   
                   Qianer Zhang   Convergence from clusters to the bulk
                                  solid: Ab initio calculations of
                                  (MgO)$_x$ $(x = 2{\rm --}16)$ clusters   377--386
                 David A. Micha   Book review  . . . . . . . . . . . . . . 387--388

International Journal of Quantum Chemistry
Volume 73, Number 5, 1999

                C. R. Sarma and   
             Dipan K. Ghosh and   
                 C. Y. Kadolkar   Graphical approach to correlations in
                                  high-spin systems  . . . . . . . . . . . 389--393
  Andréi Zaitsevskii and   
               Renzo Cimiraglia   Diagrammatic formulation of the
                                  second-order many-body multipartitioning
                                  perturbation theory  . . . . . . . . . . 395--401
                Michael J. Smit   Multicenter integrals over polarization
                                  potential operators  . . . . . . . . . . 403--416
             Xian-Yang Chen and   
                     Tao Wu and   
                    Quan Ju and   
                     Jie Ma and   
                    Guan-Zhi Ju   Theoretical study of reactions between
                                  AlH($^1\Sigma$) and HF molecule  . . . . 417--424
               Niyazi Bulut and   
          Abdulkadir Yildiz and   
    Fahrettin Gögta\cs and   
                  Sinan Akpinar   Quantum wave packet study of O($^1$D)
                                  $+$ HCl($v$) $\rightarrow$
                                  ClO($v\prime$) $+$ H reaction  . . . . . 425--432
                   Z. J. Wu and   
                    S. Y. Zhang   Calculation of chemical bond parameters
                                  in La$_{1-x}$Ca$_x$CrO$_3$ $(0.0 \leq x
                                  \leq 0.3)$ . . . . . . . . . . . . . . . 433--437
                   L. Huang and   
                   L. Massa and   
                       J. Karle   Quantum crystallography applied to
                                  crystalline maleic anhydride . . . . . . 439--450
               Branko S. Jursic   Hybrid density functional theory study
                                  of hydrogen cluster aromaticity by
                                  computing their relative energies and
                                  magnetic properties  . . . . . . . . . . 451--458

International Journal of Quantum Chemistry
Volume 73, Number 6, 1999

               Peter G. Whitkop   Integral evaluation in the case of a
                                  helium atom positioned off-center in a
                                  spherical box  . . . . . . . . . . . . . 459--467
       Chandan Kumar Mondal and   
           Pinaki Chaudhury and   
            S. P. Bhattacharyya   Modeling quantum dynamics of
                                  photodetachment from closed-shell
                                  anions: Static versus fluctuating
                                  well-depth models  . . . . . . . . . . . 469--478
                    T. E. Simos   High algebraic order explicit methods
                                  with reduced phase-lag for an efficient
                                  solution of the Schrödinger equation  . . 479--496
               Anjana Sinha and   
          Rajkumar Roychoudhury   WKB and MAF quantization rules for
                                  spatially confined quantum mechanical
                                  systems  . . . . . . . . . . . . . . . . 497--504
                Auchin Tang and   
             Zhenfeng Shang and   
                 Qiwen Teng and   
                Yinming Pan and   
               Zunsheng Cai and   
             Xuezhuang Zhao and   
                    Jikang Feng   Theoretical study on the structures and
                                  electron spectra of C$_{60}$ M$_{12}$ (M
                                  = Li, Na, Be)  . . . . . . . . . . . . . 505--509
         V. O. Cheranovskii and   
            E. V. Ezerskaya and   
               O. A. Zhikol and   
                   A. Kinal and   
                    H. O. Pamuk   Effect of doping on the ground-state
                                  spin of stacked organometallic
                                  ferromagnets . . . . . . . . . . . . . . 511--517
               J. C. Angulo and   
                      E. Romera   Erratum: Improved upper bounds for the
                                  atomic ionization potential  . . . . . . 519--519


International Journal of Quantum Chemistry
Volume 74, Number 1, 1999

                    Wei-Xing Xu   The antiparallel electron correlation
                                  coefficient and Coulomb hole structure   1--6
              Peng-Dong Fan and   
                  Jin-Quan Chen   Algebraic solutions for the octahedral
                                  group: Group chain $O\supset C_4$  . . . 7--22
               Luca Bertini and   
           Dario Bressanini and   
              Massimo Mella and   
                Gabriele Morosi   Linear expansions of correlated
                                  functions: Variational Monte Carlo case
                                  study  . . . . . . . . . . . . . . . . . 23--33
           Gerd Räther and   
                Yuriko Aoki and   
                  Akira Imamura   Performance of the elongation method
                                  with larger basis sets . . . . . . . . . 35--47
                   Michel Roche   Numerical integration of the Kohn--Sham
                                  equations: Integral method for bound
                                  states . . . . . . . . . . . . . . . . . 49--54
                  L. Künne   Relations between DFT and CI
                                  approximation  . . . . . . . . . . . . . 55--58
           Claudio Amovilli and   
        Franca Maria Floris and   
             Benedetta Mennucci   Theoretical modeling of the symmetric
                                  $({C}_{2v})$ electrophilic attachment of
                                  chlorine to ethylene in aqueous solution 59--67

International Journal of Quantum Chemistry
Volume 74, Number 2, 1999

                      Anonymous   J. Gerratt . . . . . . . . . . . . . . . 69--69
                  S. Wilson and   
                M. Raimondi and   
                   D. L. Cooper   J. Gerratt, 1938--1997 . . . . . . . . . 71--76
                      Anonymous   Scientific publications of J. Gerratt    77--81
                 J. Gerratt and   
                 W. N. Lipscomb   Spin-coupled wave functions for atoms
                                  and molecules  . . . . . . . . . . . . . 83--85
                    Roy McWeeny   An ab initio form of classical
                                  valence-bond theory  . . . . . . . . . . 87--96
           S. J. McNicholas and   
                    F. R. Manby   State-selective core-optimized
                                  spin-coupled theory  . . . . . . . . . . 97--102
                 David E. Parry   A${\Sigma}^+\notlongleftrightarrow{\Sigma}^-$ selection rule for the collisions of some atomic ions with diatomic molecules  103--108
             Brian T. Sutcliffe   The Born--Oppenheimer correction terms
                                  for a triatomic system in the
                                  Sutcliffe--Tennyson formulation  . . . . 109--121
           Jaros\law Meller and   
              W\lodzis\law Duch   SGA derivation of matrix elements
                                  between spin-adapted perturbative wave
                                  functions  . . . . . . . . . . . . . . . 123--133
                      S. Wilson   On the application of hierarchical
                                  orthogonality restrictions to
                                  spin-coupled wave functions  . . . . . . 135--144
                      M. Sironi   A new procedure to optimize core
                                  orbitals in the spin-coupled wave
                                  function . . . . . . . . . . . . . . . . 145--151
           Pinaki Chaudhury and   
            S. P. Bhattacharyya   Bound states in screened and bare
                                  Coulomb potentials: A nonorthogonal
                                  CI-based route to effective Hamiltonians
                                  for two-electron systems . . . . . . . . 153--161
                    N. H. March   Many-electron theory: Density functional
                                  approach generalized to treat spin
                                  eigenfunctions and relation to spinless
                                  low-order density matrices . . . . . . . 163--176
                Xiangzhu Li and   
                   Josef Paldus   Size dependence of the $X^1A_g
                                  \rightarrow 1^1B_u$ excitation energy in
                                  linear polyenes  . . . . . . . . . . . . 177--192
              I. Baccarelli and   
            F. A. Gianturco and   
                   F. Schneider   Spatial structures and electronic
                                  excited states of small protonated
                                  helium clusters  . . . . . . . . . . . . 193--212
             Fokke Dijkstra and   
             Joop H. Van Lenthe   Aromaticity of bent benzene rings: A
                                  VBSCF study  . . . . . . . . . . . . . . 213--221
    François Ogliaro and   
            David L. Cooper and   
             Peter B. Karadakov   Bent-bond versus separated-bond models:
                                  A spin-coupled survey for a few organic
                                  and inorganic systems  . . . . . . . . . 223--229
           T. Thorsteinsson and   
                A. Famulari and   
                    M. Raimondi   A spin-coupled investigation of the
                                  electrophilic addition of hydrochloric
                                  acid to ethylene . . . . . . . . . . . . 231--239
                   I. G. Kaplan   Nature of binding in small metal
                                  clusters . . . . . . . . . . . . . . . . 241--247
                 Guido Raos and   
              Pietro Bielli and   
                 Elena Tornaghi   Rotational barriers of amides and
                                  polyisocyanates: A spin-coupled study    249--258
                M. Raimondi and   
                A. Famulari and   
                  E. Gianinetti   Spin-coupled study of hydrogen-bonded
                                  systems: The Nucleic Acid Pairs  . . . . 259--269

International Journal of Quantum Chemistry
Volume 74, Number 3, 1999

             P. S. Kushwaha and   
                 Anil Kumar and   
                   P. C. Mishra   Charge distributions and molecular
                                  electrostatic potentials around amino
                                  acids: Usefulness of hybridization
                                  displacement charge  . . . . . . . . . . 271--289
               Carl Trindle and   
               Mark Braiman and   
                Amy Beth Prager   Modeling vibrational spectra of amino
                                  acid side chains in proteins: Effects of
                                  chloride and bromide counterions on
                                  ethylguanidino vibrational frequencies   291--297
    Maria João Ramos and   
          André Melo and   
          Elsa S. Henriques and   
 José A. N. F. Gomes and   
            Nathalie Reuter and   
            Bernard Maigret and   
           Wely B. Floriano and   
         Marco A. C. Nascimento   Modeling enzyme-inhibitor interactions
                                  in serine proteases  . . . . . . . . . . 299--314
                Qin Mi Wang and   
            Hua Liang Jiang and   
              Kai Xian Chen and   
                  Ru Yun Ji and   
                    Yuan-Jie Ye   Theoretical studies on the possible
                                  reaction pathway for the deacylation of
                                  the AChE-catalyzed reaction  . . . . . . 315--325
                Rita Kakkar and   
                 Vandana Katoch   AM1 study of proton-transfer reactions
                                  of barbituric acid . . . . . . . . . . . 327--336
             Shao-Wen Zhang and   
                      Fu-Chu He   Thermolysis mechanism of
                                  $N$-acetylpropanamide  . . . . . . . . . 337--342
           Zden\vek Slanina and   
                 Xiang Zhao and   
             Long Y. Chiang and   
                   Eiji \=Osawa   Biologically active fullerene
                                  derivatives: Computations of structures,
                                  energetics, and vibrations of C$_{60}$
                                  (OH)$_x$ and C$_{60}$(NO$_2$)$_y$  . . . 343--349
                  A. Baeten and   
                M. Tafazoli and   
          M. Kirsch-Volders and   
                   P. Geerlings   Use of the HSAB principle in
                                  quantitative structure-activity
                                  relationships in toxicological research:
                                  Application to the genotoxicity of
                                  chlorinated hydrocarbons . . . . . . . . 351--355
                S. N. Datta and   
                    Deepak Shah   Transport of excitation energy in a
                                  three-dimensional doped molecular
                                  aggregate. VII. Physical chemistry of
                                  exciton processes in thylakoid membrane  357--370
          George V. Gkoutos and   
          Christopher Higgs and   
          Robert P. Bywater and   
           Paul R. Gouldson and   
        Christopher A. Reynolds   Evidence for dimerization in the
                                  $\beta_2$-adrenergic receptor from the
                                  evolutionary trace method  . . . . . . . 371--379

International Journal of Quantum Chemistry
Volume 74, Number 4, 1999

             A. V. Belousov and   
             V. A. Kovarsky and   
                B. S. Yastrebov   Influence of the polar medium
                                  fluctuation on the nonradiative electron
                                  transfer in molecules  . . . . . . . . . 381--386
      Patricia Pérez and   
       Gerald Zapata-Torres and   
        Julia Parra-Mouchet and   
               Renato Contreras   Basicity and solvent effects on hydrogen
                                  bonding in NR$_3\cdots$HCOOH (R $=$ H,
                                  CH$_3$) model systems  . . . . . . . . . 387--394
                 Cheng Chen and   
            Shuang-Fuh Shyu and   
                   Fu-Sheng Hsu   Theoretical study of salicylaldehyde
                                  conformal isomers and their
                                  intramolecular oxygen and hydrogen
                                  relations  . . . . . . . . . . . . . . . 395--404
              Chuanyun Xiao and   
           Sven Krüger and   
             Thomas Belling and   
               Markus Mayer and   
              Notker Rösch   Relativistic effects on geometry and
                                  electronic structure of small Pd$_n$
                                  species $(n = 1, 2, 4)$  . . . . . . . . 405--416
       Clarissa O. Da Silva and   
        Edilson C. Da Silva and   
         M. A. Chaer Nascimento   Pseudospectral calculation of the
                                  gas-phase acidities of aliphatic
                                  alcohols . . . . . . . . . . . . . . . . 417--422
           Yoichi Yamaguchi and   
            Yosuke Nagasawa and   
          Satoshi Shimomura and   
                   Kenji Tabata   Reaction model for methane oxidation on
                                  reduced SnO$_2$ (110) surface  . . . . . 423--433
            Yannis Komninos and   
        Cleanthes A. Nicolaides   Erratum: Molecular shape, shape of the
                                  geometrically active atomic states, and
                                  hybridization  . . . . . . . . . . . . . 435--435

International Journal of Quantum Chemistry
Volume 74, Number 5, 1999

                      Anonymous   George G. Hall . . . . . . . . . . . . . 437--437
                 George G. Hall   Recollections and reflections  . . . . . 439--453
            Toshikatsu Koga and   
              Hisashi Matsuyama   Explicitly correlated extracule
                                  densities for two-electron atoms . . . . 455--465
                   R. D. Levine   On the independence of correlated events 467--478
              Inmaculada Martin   Quantum defect and transition
                                  probabilities  . . . . . . . . . . . . . 479--489
                Yuriko Aoki and   
                  Akira Imamura   A simple rule to find nondisjoint NBMO
                                  degenerate systems for designing
                                  high-spin organic molecules  . . . . . . 491--502
         Gerald M. Maggiora and   
                  Paul G. Mezey   A fuzzy-set approach to functional-group
                                  comparisons based on an asymmetric
                                  similarity measure . . . . . . . . . . . 503--514
            Osamu Takahashi and   
                   Ko Saito and   
              Satoshi Yabushita   Simple SCF method with spin-orbit
                                  interaction: SOSCF method  . . . . . . . 515--530
                  R. G. Woolley   Charged particles, gauge invariance, and
                                  molecular electrodynamics  . . . . . . . 531--545
                      S. Wilson   Distributed Gaussian basis sets: A
                                  stochastic variational approach for
                                  diatomic molecules . . . . . . . . . . . 547--552
                Eric Cances and   
      Mireille Defranceschi and   
                 Claude Le Bris   Some recent mathematical contributions
                                  to quantum chemistry . . . . . . . . . . 553--557
              B. L. Burrows and   
              F. M. Moideen and   
                     A. T. Amos   Approximate analytical solutions for
                                  two-state time-dependent problems  . . . 559--571
                Roy McWeeny and   
               Claudio Amovilli   Locality and nonlocality in quantum
                                  mechanics: A two-proton EPR experiment   573--584
                 A. T. Amos and   
                  B. L. Burrows   A note on current flow in
                                  donor-bridge-acceptor systems  . . . . . 585--594
                   R. L. Hudson   Some properties of reduced density
                                  operators  . . . . . . . . . . . . . . . 595--599

International Journal of Quantum Chemistry
Volume 74, Number 6, 1999

                 G. G. Hall and   
                        D. Rees   A theory of special points in
                                  two-dimensional solid-state calculations 601--615
          Lawrence J. Dunne and   
      Erkki J. Brändas and   
                John N. Murrell   $D$-wave condensate and essential
                                  phenomenological description of some
                                  properties of high $T_c$ cuprate
                                  superconductors  . . . . . . . . . . . . 617--626
                    Ivan Gutman   On the Hall rule in the theory of
                                  benzenoid hydrocarbons . . . . . . . . . 627--632
            Shigeru Arimoto and   
              Kenichi Fukui and   
               Peter Zizler 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. V . . . 633--644
            E. A. G. Armour and   
                       V. Zeman   Corrections to the Born--Oppenheimer
                                  approximation as applied to a system
                                  made up of hydrogen and antihydrogen . . 645--652
            Yoshihiro Saito and   
               Masataka Nagaoka   Characteristics of numerical realization
                                  via stochastic partial differential
                                  equation: An application to density
                                  matrix calculation . . . . . . . . . . . 653--660
             Kiyoshi Tanaka and   
             Tapas K. Ghosh and   
                    Takeo Sakai   CSF-based multireference coupled-pair
                                  approximation. IV. Revision of coupling
                                  term and application to Rydberg-valence
                                  avoided crossing in lowest two
                                  $^1\Sigma^+$ excited states of FH
                                  molecule and lowest two $^3{\Pi}_g$
                                  states of F$_2$ molecule . . . . . . . . 661--668
          Akitomo Tachibana and   
            Koichi Nakamura and   
                 Ken Sakata and   
             Takatoshi Morisaki   Application of the regional density
                                  functional theory: The chemical
                                  potential inequality in the HeH$^+$
                                  System . . . . . . . . . . . . . . . . . 669--679
             Brian T. Sutcliffe   Dipole moment surfaces and spectroscopic
                                  calculations . . . . . . . . . . . . . . 681--695
             Milan Randi\'c and   
                   Xiaofeng Guo   Resonance energy of giant benzenoid
                                  hydrocarbon C$_{78}$H$_{26}$ . . . . . . 697--708
       Elena V. Akhmatskaya and   
          Matthew D. Cooper and   
             Neil A. Burton and   
          Andrew J. Masters and   
                 Ian H. Hillier   Monte Carlo simulations of water
                                  clusters on a parallel computer using an
                                  ab initio potential  . . . . . . . . . . 709--719
                 Jerry Ray Dias   Analysis of $\pi$-electronic structures
                                  of small alternant hydrocarbons to
                                  infinitely large polymeric strips: The
                                  aufbau principle and end-group effects   721--733
           Hiroshi Fujimoto and   
                Tomohiro Suzuki   Quantum theory in organic chemistry:
                                  Electronic structure and chemical
                                  reactivity of ($\pi$-allyl)palladium
                                  complexes  . . . . . . . . . . . . . . . 735--744
              Hideharu Nobutoki   Broken-symmetry orbitals for the
                                  quasidiabatic electronic states of
                                  polymers . . . . . . . . . . . . . . . . 745--752
            Jun-Ichi Aihara and   
                Atsushi Sakurai   Kinetic stability of C$_{78}$ fullerene
                                  isomers as revealed by the bond
                                  resonance energy method  . . . . . . . . 753--760
              Akira Imamura and   
          Hiroyuki Sugiyama and   
            Yuuichi Orimoto and   
                    Yuriko Aoki   Ab initio through space/bond interaction
                                  analysis on the stereoelectronic effect
                                  by modifying the exponents of the basis
                                  set  . . . . . . . . . . . . . . . . . . 761--768


International Journal of Quantum Chemistry
Volume 75, Number 1, 1999

              Peng-Dong Fan and   
              Jin-Quan Chen and   
                Luke Mcaven and   
                  Philip Butler   Unique Euler angles and self-consistent
                                  multiplication tables for double point
                                  groups . . . . . . . . . . . . . . . . . 1--9
                   A. Palma and   
          V. M. León and   
                    L. Sandoval   The convolution theorem and the
                                  Franck--Condon integral  . . . . . . . . 11--15
        Gudrun Schürer and   
               Peter Gedeck and   
            Maik Gottschalk and   
                  Timothy Clark   Accurate parametrized variational
                                  calculations of the molecular electronic
                                  polarizability by NDDO-based methods . . 17--31
                 Shigeyuki Aono   Theory of optical rotation, Faraday
                                  effect, and inverse Faraday effect . . . 33--45
               Chaojie Wang and   
                        Song Ye   Theoretical study on the insertion
                                  reactions of Ti$^+$ ($^2$F) with HF,
                                  HCl, H$_2$O, H$_2$S, NH$_3$, PH$_3$,
                                  CH$_4$, and SiH$_4$  . . . . . . . . . . 47--54
                  K. Yabana and   
                  G. F. Bertsch   Time-dependent local-density
                                  approximation in real time: Application
                                  to conjugated molecules  . . . . . . . . 55--66

International Journal of Quantum Chemistry
Volume 75, Number 2, 1999

               Jia-Lun Ping and   
                  Jin-Quan Chen   Subgroup-chain symmetry-adapted
                                  irreducible matrices and CG coefficients
                                  of point groups  . . . . . . . . . . . . 67--80
    Vladimír Luke\vs and   
             Viliam Laurinc and   
           Stanislav Biskupi\vc   Perturbative calculation of the
                                  Hartree--Fock interaction energy using
                                  orthogonalized orbitals  . . . . . . . . 81--88
          A. J. C. Varandas and   
                       Z. R. Xu   Vibrational spectrum of Li$_3$
                                  first-excited electronic doublet state:
                                  Geometric-phase effects and statistical
                                  analysis . . . . . . . . . . . . . . . . 89--109
             Mine Yurtsever and   
      Belkis Ustamehmetoglu and   
             A. Sezai Sarac and   
                 A. Mannschreck   A quantum mechanical approach to
                                  electrochemical behavior of
                                  spirochromics  . . . . . . . . . . . . . 111--117
               Dongju Zhang and   
                 Yuxiang Bu and   
                    Chengbu Liu   Theoretical study of the inner-sphere
                                  energy barrier of the transition-metal
                                  complex M(H$_2$O)$_6$$^{2+/3+}$ in
                                  electron-transfer process  . . . . . . . 119--126
                  Thomas Bredow   Effect of embedding and cluster size on
                                  the ab initio study of potassium
                                  adsorption at rutile$(110)$  . . . . . . 127--132
                   Ruben Pauncz   Book Review  . . . . . . . . . . . . . . 133--133

International Journal of Quantum Chemistry
Volume 75, Number 3, November 5, 1999

                      Anonymous   Bernard Pullman and Alberte Pullman  . . 135--135
                      Anonymous   Introduction: In Memory of Bernard
                                  Pullman (1919--1996) . . . . . . . . . . 137--138
                      Anonymous   Bibliography . . . . . . . . . . . . . . 139--139
            Frank Terstegen and   
            Emily A. Carter and   
                    Volker Buss   Interconversion pathways of the
                                  protonated$\beta$-ionone Schiff base: An
                                  ab initio molecular dynamics study . . . 141--145
           Karen E. S. Tang and   
                    Ken A. Dill   How experiments see fluctuations of
                                  native proteins: Perspective from an
                                  exact model  . . . . . . . . . . . . . . 147--164
           Jeffrey Skolnick and   
           Andrzej Kolinski and   
               Debasisa Mohanty   De novo predictions of the quaternary
                                  structure of leucine zippers and other
                                  coiled coils . . . . . . . . . . . . . . 165--176
             Anna Jagielska and   
           Robert Moszynski and   
                   Lucjan Piela   A large structural polarization by
                                  intermolecular forces: Ab initio
                                  theoretical investigation of the H$_3$
                                  N\dottedbondH$_2$CN and
                                  H$_3$N\dottedbondB(CN)$_3$ interactions  177--185
                 Roy J. Vaz and   
            Michael Edwards and   
                  Jian Shen and   
          Robert Pearlstein and   
               Dorothea Kominos   Use of electron densities in comparative
                                  molecular field analysis (CoMFA):
                                  O\bondH bond dissociation energies in
                                  phenols  . . . . . . . . . . . . . . . . 187--195
            Thomas B. Woolf and   
            Alan Grossfield and   
                John G. Pearson   Indoles at interfaces: Calculations of
                                  electrostatic effects with density
                                  functional and molecular dynamics
                                  methods  . . . . . . . . . . . . . . . . 197--206
                 Akinori Kidera   Smart Monte Carlo simulation of a
                                  globular protein . . . . . . . . . . . . 207--214
    György G. Ferenczy and   
Gábor Náray-Szabó and   
     Péter Várnai   Quantum mechanical study of the hydride
                                  shift step in the xylose isomerase
                                  catalytic reaction with the fragment
                                  self-consistent field method . . . . . . 215--222
      Uddhavesh B. Sonavane and   
         Kailas D. Sonawane and   
                Annie Morin and   
             Henri Grosjean and   
                Ravindra Tewari   N($7$)-protonation induced
                                  conformational flipping in hypermodified
                                  nucleic acid bases
                                  $N^6$-(N-threonylcarbonyl)adenine and
                                  its $2$-methylthio- or
                                  N($6$)-methyl-derivatives  . . . . . . . 223--229
       Mireia Garcia-Viloca and   
               Peter A. Kollman   Molecular dynamics simulations can
                                  reproduce the subtle differences in NADP
                                  and NHDP binding to isocitrate
                                  dehydrogenase  . . . . . . . . . . . . . 231--243
          Dmytro M. Hovorun and   
                Leonid Gorb and   
              Jerzy Leszczynski   From the nonplanarity of the amino group
                                  to the structural nonrigidity of the
                                  molecule: A post-Hartree--Fock ab initio
                                  study of $2$-aminoimidazole  . . . . . . 245--253
               Jooyoung Lee and   
             Harold A. Scheraga   Conformational space annealing by
                                  parallel computations: Extensive
                                  conformational search of Met-enkephalin
                                  and of the $20$-residue membrane-bound
                                  portion of melittin  . . . . . . . . . . 255--265
             Jane S. Murray and   
       Zenaida Peralta-Inga and   
                 Peter Politzer   Conformational dependence of molecular
                                  surface electrostatic potentials . . . . 267--273
               Baocheng Pan and   
         Muttaiya Sundaralingam   Mismatched base pairing in RNA crystal
                                  structures . . . . . . . . . . . . . . . 275--287
           Sherif A. Kafafi and   
                  Morris Krauss   Ab initio determination of the structure
                                  of the active site of a metalloenzyme:
                                  Metal substitution in phosphotriesterase
                                  using density functional methods . . . . 289--299
             R. L. Jernigan and   
              M. C. Demirel and   
                       I. Bahar   Relating structure to function through
                                  the dominant slow modes of motion of DNA
                                  topoisomerase II . . . . . . . . . . . . 301--312
             David C. Kombo and   
             G. Ravishanker and   
               S. Rackovsky and   
             David L. Beveridge   Computational analysis of variants of
                                  the operator binding domain of the
                                  bacteriophage $\lambda$ repressor  . . . 313--325
                      Anonymous   List of participants . . . . . . . . . . 327--330
                Thomas Simonson   Erratum: Dielectric relaxation in
                                  proteins: Microscopic and macroscopic
                                  models . . . . . . . . . . . . . . . . . 331--331

International Journal of Quantum Chemistry
Volume 75, Number 4--5, November 15, 1999

            N. Y. Öhrn and   
                J. R. Sabin and   
                   M. C. Zerner   Introduction . . . . . . . . . . . . . . 333--333
                      Anonymous   List of participants . . . . . . . . . . 335--359
               B. Thorndyke and   
                D. A. Micha and   
                       K. Runge   Acceleration effects in slow ion-atom
                                  collisions from a first-principles
                                  dynamics . . . . . . . . . . . . . . . . 361--366
                   F. Hagelberg   Electron nuclear dynamics studies of
                                  H$_3$ and H$_3^+$  . . . . . . . . . . . 367--383
             Bidhan C. Saha and   
                     Anil Kumar   Low-energy single-electron capture cross
                                  sections in C$^{6+}$/C$^{4+}$-Na(3$s$)
                                  and N$^{7+}$/N$^{5+}$-Na(3$s$)
                                  collisions: Molecular state approach . . 385--398
             Joseph M. Paikeday   Effective potential for $e$-argon and
                                  $e$-krypton scattering by DCS
                                  minimization at intermediate energies    399--407
             Henrik Carlsen and   
         Erik Sjöqvist and   
              Osvaldo Goscinski   Quantal trajectories for adiabatic and
                                  nonadiabatic regimes of vibronic systems 409--416
                Mark J. Hagmann   Single-photon and multiphoton processes
                                  causing resonance in the transmission of
                                  electrons by a single potential barrier
                                  in a radiation field . . . . . . . . . . 417--427
                   A. Salam and   
                    D. A. Micha   Nonlinear optical response of metal
                                  surfaces with adsorbed molecules . . . . 429--439
        Beno\^\it Champagne and   
              Eric A. Perp\`ete   Bond length alternation effects on the
                                  static electronic polarizability and
                                  second hyperpolarizability of
                                  polyacetylene chains . . . . . . . . . . 441--447
           Per-Erik Larsson and   
         Lars M. Kristensen and   
              Kurt V. Mikkelsen   Studies of hyperpolarizabilities for
                                  para -nitroaniline in the
                                  charge-transfer state: Application of a
                                  reaction-field response method . . . . . 449--456
              Ying-Ting Lin and   
                  Shyi-Long Lee   Structural effects on the low cubic
                                  hyperpolarizability of C$_{60}$: A
                                  scaling of conjugation in
                                  three-dimensional curvature
                                  of$\pi$-conjugation systems  . . . . . . 457--463
                   R. Lemus and   
                       A. Frank   General anharmonic local mode approach
                                  to molecular vibrations  . . . . . . . . 465--481
               K. Jankowski and   
                K. Kowalski and   
               I. Grabowski and   
                H. J. Monkhorst   Correspondence between physical states
                                  and solutions to the coupled-cluster
                                  equations  . . . . . . . . . . . . . . . 483--496
         Masanori Tachikawa and   
               Kento Taneda and   
                  Kazuhide Mori   Simultaneous optimization of GTF
                                  exponents and their centers with fully
                                  variational treatment of Hartree--Fock
                                  molecular orbital calculation  . . . . . 497--510
                    Y. Ohta and   
                    H. Kizu and   
                  A. Yamada and   
               T. Yoshimoto and   
                   K. Nishikawa   One approach to adiabatic population
                                  transfer by Hückel molecular orbital
                                  theory . . . . . . . . . . . . . . . . . 511--522
               David M. Leitner   Influence of quantum energy flow and
                                  localization on molecular isomerization
                                  in gas and condensed phases  . . . . . . 523--531
          Alexei V. Sergeev and   
                     Sabre Kais   Critical nuclear charges for N
                                  -electron atoms  . . . . . . . . . . . . 533--542
               Sven Larsson and   
            Agris Klimkäns   Superconducting currents from molecular
                                  theory . . . . . . . . . . . . . . . . . 543--548
               Hidemi Nagao and   
              Masaki Mitani and   
          Masamichi Nishino and   
           Yasuteru Shigeta and   
          Yasunori Yoshioka and   
              Kizashi Yamaguchi   Theoretical studies on anomalous phases
                                  in molecular systems with external
                                  field: Possibility of photo-induced
                                  superconductivity  . . . . . . . . . . . 549--561
Cristian Cardenas-Lailhacar and   
              Michael C. Zerner   Generalized symmetry-adapted
                                  interpolation procedure for finding
                                  transition states in internal rotations  563--576
               Ya-Wen Hsiao and   
              Michael C. Zerner   Calculating ESR \em G tensors of doublet
                                  radicals by the semiempirical INDO/S
                                  method . . . . . . . . . . . . . . . . . 577--584
               Ricardo L. Longo   Charge-dependent basis sets. I. First
                                  row elements . . . . . . . . . . . . . . 585--591
                Frank E. Harris   Computer generation of coupled-cluster
                                  equations  . . . . . . . . . . . . . . . 593--597
                 Raffaele Resta   Macroscopic polarization from electronic
                                  wave functions . . . . . . . . . . . . . 599--606
           V. G. Zakrzewski and   
          O. Dolgounitcheva and   
                    J. V. Ortiz   Improved algorithms for renormalized
                                  electron propagator calculations . . . . 607--614
                    J. V. Ortiz   Approximate Brueckner orbitals in
                                  electron propagator calculations . . . . 615--621
      Lawrence T. Sein, Jr. and   
                    Yen Wei and   
                Thanh Duong and   
           Mark D. Kemmerer and   
                Susan A. Jansen   Anomalous failure of configuration
                                  interaction --- Singles (CIS) method in
                                  the computation of the electronic states
                                  of
                                  $N$,$N\prime$-bis(4$\prime$-aminophenyl)-$1,4$-quinonenediimine  623--629
      Prasanta K. Mukherjee and   
            M. Luisa Senent and   
                Yves G. Smeyers   Half-projected Hartree--Fock
                                  calculations for the spectroscopic
                                  parameters, frequencies, and intensities
                                  of the torsional mode of the lowest
                                  lying singlet excited states of hydrogen
                                  peroxide . . . . . . . . . . . . . . . . 631--636
         Shinji Kiribayashi and   
            Takao Kobayashi and   
           Masayoshi Nakano and   
              Kizashi Yamaguchi   Self-consistent-field calculations of
                                  molecular magnetic properties using
                                  gauge-invariant atomic orbitals  . . . . 637--643
                  D. Yamaki and   
                Y. Kitagawa and   
                   H. Nagao and   
                  M. Nakano and   
                Y. Yoshioka and   
                   K. Yamaguchi   Visualization of two-body electron
                                  densities and wave functions of magnetic
                                  molecules  . . . . . . . . . . . . . . . 645--654
              Burke Ritchie and   
         Charles A. Weatherford   Quantum classical correspondence in
                                  nonrelativistic electrodynamics  . . . . 655--658
              Albert Bakker and   
          Kersti Hermansson and   
               Jan Lindgren and   
          Michael M. Probst and   
               Philippe A. Bopp   Interaction of Aluminum(III) with water.
                                  An ab initio study . . . . . . . . . . . 659--669
                    F. Bohr and   
                   E. Henon and   
           I. García and   
                      M. Castro   Theoretical study of the peroxy radicals
                                  RO$_2$ self-reaction: Structures and
                                  stabilization energies of the
                                  intermediate RO$_4$ R for various R  . . 671--682
             Roberto Bianco and   
                 James T. Hynes   Theoretical studies of heterogeneous
                                  reaction mechanisms relevant for
                                  stratospheric ozone depletion  . . . . . 683--692
                  M. Riad Manaa   Photodissociation of NaK: Ab initio
                                  spin-orbit interactions of the Na
                                  (3$^2$S) K (4$^2$P$_J$) manifold . . . . 693--697
                    A. Cruz and   
               G. Del Angel and   
                 E. Poulain and   
J. M. Martínez-Magadán and   
                      M. Castro   Theoretical study for the Pt$_2$ Au- and
                                  PtAu$_2$-ethylene interaction  . . . . . 699--707
       Ferdinand C. Grozema and   
      Robert W. J. Zijlstra and   
               Marcel Swart and   
           Piet Th. van Duijnen   Iodine-benzene charge-transfer complex:
                                  Potential energy surface and transition
                                  probabilities studied at several levels
                                  of theory  . . . . . . . . . . . . . . . 709--723
J. M. Martínez-Magadán and   
             A. Cuán and   
                      M. Castro   Theoretical study of the
                                  $n$-heptane-HZSM-$5$ ring structure
                                  model interaction  . . . . . . . . . . . 725--740
                 Pavel Mach and   
                  Jan Urban and   
              Jerzy Leszczynski   Quantum chemical study of ground-state
                                  merocyanine $540$ model compounds  . . . 741--750
            Paul G. Seybold and   
             Lemont B. Kier and   
                 Chao-Kun Cheng   Aurora borealis: Stochastic cellular
                                  automata simulations of the
                                  excited-state dynamics of oxygen atoms   751--756
         Toshihisa Suzumura and   
          Takahito Nakajima and   
                 Kimihiko Hirao   Ground-state properties of MH, MCl, and
                                  M$_2$ (M = Cu, Ag, and Au) calculated by
                                  a scalar relativistic density functional
                                  theory . . . . . . . . . . . . . . . . . 757--766
                B. Mennucci and   
                   R. Cammi and   
                      J. Tomasi   Medium effects on the properties of
                                  chemical systems: Electric and magnetic
                                  response of donor-acceptor systems
                                  within the polarizable continuum model   767--781
              Jacopo Tomasi and   
              Roberto Cammi and   
             Benedetta Mennucci   Medium effects on the properties of
                                  chemical systems: An overview of recent
                                  formulations in the polarizable
                                  continuum model (PCM)  . . . . . . . . . 783--803
            Christoph Ebner and   
             Roland Sansone and   
        Sunantha Hengrasmee and   
                 Michael Probst   Molecular dynamics study of an aqueous
                                  potassium nitrate solution . . . . . . . 805--814
               John D. Head and   
                         Yu Shi   Characterization of Fermi resonances in
                                  adsorbate vibrational spectra using
                                  cluster calculations: Methoxy adsorption
                                  on Al(111) and Cu(111) . . . . . . . . . 815--820
             Rama K. Mishra and   
                  Shyi-Long Lee   Conversion of edge-to-loop and
                                  loop-to-edge technique used to study
                                  [$\pi^2$ +$\pi^2$] and [$\pi^2$
                                  +$\pi^4$] chemical reactions . . . . . . 821--827
                N. H. March and   
                D. J. Klein and   
                  A. K. Ray and   
                          X. Wu   Si$_n$ clusters: Surface energy
                                  considerations for large $n$ and
                                  all-electron Hartree--Fock calculations
                                  for $n = 45$ . . . . . . . . . . . . . . 829--838
        Jan Cz. Dobrowolski and   
          Aleksander P. Mazurek   On the C$_{60}$ carbyne links (from
                                  2$_1^2$ to 6$_3^2$)  . . . . . . . . . . 839--846
  G. Andrés Cisneros and   
              Miguel Castro and   
              Dennis R. Salahub   DFT study of the structural and
                                  electronic properties of small Ni$_n$
                                  $(n = 2\mbox{--}4)$ clusters . . . . . . 847--861
             Alexei Matveev and   
             Markus Staufer and   
               Markus Mayer and   
              Notker Rösch   Density functional study of small
                                  molecules and transition-metal carbonyls
                                  using revised PBE functionals  . . . . . 863--873
                 Y. Shigeta and   
                   H. Nagao and   
               K. Nishikawa and   
                   K. Yamaguchi   Density functional theory without the
                                  Born--Oppenheimer approximation. II.
                                  Green function techniques  . . . . . . . 875--883
             Claudine Gutle and   
              Andreas Savin and   
          Joseph B. Krieger and   
                   Jiqiang Chen   Correlation energy contributions from
                                  low-lying states to density functionals
                                  based on an electron gas with a gap  . . 885--888
               Stefan Kurth and   
             John P. Perdew and   
                    Peter Blaha   Molecular and solid-state tests of
                                  density functional approximations: LSD,
                                  GGAs, and meta-GGAs  . . . . . . . . . . 889--909
             J. C. Boettger and   
                M. D. Jones and   
                   R. C. Albers   Structural properties of crystalline
                                  uranium from linear combination of
                                  Gaussian-type orbitals calculations  . . 911--915
               Vlad Liubich and   
                 David Fuks and   
                  Simon Dorfman   Interstitial boron in tungsten:
                                  Electronic structure, ordering
                                  tendencies, and total energy
                                  calculations . . . . . . . . . . . . . . 917--926
              Simon Dorfman and   
               Vlad Liubich and   
                     David Fuks   Ab initio study of energy parameters in
                                  DO$_3$ phase of Fe-Al alloy  . . . . . . 927--941
                   L. E. Porter   Modified Bethe--Bloch stopping power
                                  parameters for kapton  . . . . . . . . . 943--950
             A. D. Bandrauk and   
              S. Chelkowski and   
                   P. B. Corkum   Measuring nuclear wave functions by
                                  laser Coulomb explosion imaging  . . . . 951--959
          Yoshinori Manmoto and   
                 Minaru Tei and   
             Junichi Nogami and   
              Masakuni Furuyama   Determination of off-center
                                  displacements in NaBr:F$^-$ by nuclear
                                  magnetic double resonance  . . . . . . . 961--965

International Journal of Quantum Chemistry
Volume 75, Number 6, December 20, 1999

            N. Y. Öhrn and   
                J. R. Sabin and   
                   M. C. Zerner   Introduction . . . . . . . . . . . . . . 967--967
                      Anonymous   List of participants . . . . . . . . . . 969--993
        Apurba K. Bhattacharjee   Ab initio quantum chemical analysis of
                                  stereoelectronic properties may explain
                                  in vitro antileishmanial activity of
                                  some macrocyclic bisbenzylisoquinoline
                                  alkaloids  . . . . . . . . . . . . . . . 995--1002
              Michael Ramek and   
                  Sanja Tomi\'c   Quantum chemical conformational analysis
                                  of the auxin phytohormone
                                  $4$-methyl-$3$-indole acetic acid  . . . 1003--1008
       Ferdinand C. Grozema and   
             Yuri A. Berlin and   
        Laurens D. A. Siebbeles   Sequence-dependent charge transfer in
                                  donor-DNA-acceptor systems: A
                                  theoretical study  . . . . . . . . . . . 1009--1016
             Milan Randi\'c and   
                   Goran Krilov   On a characterization of the folding of
                                  proteins . . . . . . . . . . . . . . . . 1017--1026
                   Paul W. Chun   Uncovering the innate thermodynamic
                                  quantities in protein unfolding  . . . . 1027--1042
              James W. King and   
              Stephen P. Molnar   Surface area minimization in small
                                  peptide folding  . . . . . . . . . . . . 1043--1047


International Journal of Quantum Chemistry
Volume 87, Number 5, 2002

                  E. Romera and   
               J. S. Dehesa and   
                        T. Koga   Erratum: Analytical Schwartz density
                                  applied to heavy two-electron ions . . . 322--322


International Journal of Quantum Chemistry. Quantum Biology Symposium: Proceedings of the International Symposium on Quantum Biology and Quantum Pharmacology.
Volume 2, Number ??, 1975

              J. J. Kaufman and   
                   H. E. Popkie   Test of Charge-Conserving Integral
                                  Approximations For A Variable Retention
                                  of Diatomic Differential Overlap (VRDO)
                                  Procedure For Semi-Ab Initio Molecular
                                  Orbital Calculations on Large Molecules  279--288


International Journal of Quantum Chemistry. Quantum Biology Symposium: Proceedings of the International Symposium on Quantum Biology and Quantum Pharmacology.
Volume 17, 1990

              P. O. Löwdin   Editorial  . . . . . . . . . . . . . . . v
            N. Y. Öhrn and   
                J. R. Sabin and   
                   M. C. Zerner   Introduction . . . . . . . . . . . . . . vii
                 G. Georges and   
          D. P. Vercauteren and   
          D. J. Vanderveken and   
                  R. Horion and   
                  G. Evrard and   
              J. G. Fripiat and   
         J.-M. André and   
                      F. Durant   Structural and Electronic Analysis of
                                  Peripheral Benzodiazepine Ligands:
                                  Description of the Pharmacophoric
                                  Elements for Their Receptors . . . . . . 1
                 J. W. King and   
              R. J. Kassell and   
                     B. B. King   The Integrated Molecular Transform as a
                                  Correlation Parameter  . . . . . . . . . 27
                R. L. Longo and   
               L. C. G. Freitas   Adenine-Thymine Proton Relay: Electric
                                  Field and Environmental Effects on Point
                                  Mutation DNA . . . . . . . . . . . . . . 35
                       M. Ramek   Intramolecular Hydrogen Bonding in
                                  Neutral Glycine, beta-Alanine,
                                  gamma-Aminobutyric Acid, and
                                  delta-Aminopentane Acid  . . . . . . . . 45
             S. H. Northrup and   
                  R. G. Herbert   Brownian Simulation of Protein
                                  Association and Reaction . . . . . . . . 55
                  S. Y. Ren and   
                      J. D. Dow   Change of the Frontier Electronic
                                  Orbitals due to Substitutional
                                  Impurities in Large Chemical or
                                  Biological Molecules . . . . . . . . . . 73
                     B. Pullman   30 Years of Sanibel Symposia: Structure
                                  and Activity of Biomolecules . . . . . . 81
                  T. Sakuma and   
                  T. Takada and   
               H. Kashiwagi and   
                    H. Nakamura   Ab Initio MO Calculations of the
                                  Chlorophyll Dimer in the Photosynthetic
                                  Reaction Center  . . . . . . . . . . . . 93
                 J. Shelley and   
                K. Watanabe and   
                    M. L. Klein   Simulation of a Sodium Dodecylsulfate
                                  Micelle in Aqueous Solution  . . . . . . 103
               P. H. Reggio and   
                  V. Frecer and   
                  A. P. Mazurek   A Molecular Reactivity Template for
                                  Cannabinoid Analgesic Activity . . . . . 119
                T. G. White and   
                     G. R. Pack   Molecular Mechanics Calculations of the
                                  Noncovalent Interaction of Aflatoxin
                                  Bsub 1 and Its Ultimate Carcinogen with
                                  Various DNA Sequences  . . . . . . . . . 133
                 C.-H. Luan and   
              N. R. Krishna and   
                     D. W. Urry   Cyclododecapeptide Analog of the
                                  Polyhexapeptide of Elastin: 2-D NMR and
                                  Molecular Dynamics Studies . . . . . . . 145
              J. R. Collins and   
                     G. H. Loew   Effect of Fluorination of Camphor on Its
                                  Binding Orientation in P450sub cam . . . 161
               D. L. Camper and   
                 G. H. Loew and   
                  J. R. Collins   Steric and Electronic Criteria for
                                  Teratogenicity of Short Chain Aliphatic
                                  Acids  . . . . . . . . . . . . . . . . . 173
                 S. Larsson and   
                   B. Kallbring   Charge Separation in 9,9'-Dianthryl and
                                  a Special Pair Treated by a
                                  Semi-Empirical Reaction Field Method . . 189


International Journal of Quantum Chemistry. Quantum Biology Symposium: Proceedings of the International Symposium on Quantum Biology and Quantum Pharmacology.
Volume 18, 1991

            N. Y. Öhrn and   
                J. R. Sabin and   
                   M. C. Zerner   Introduction . . . . . . . . . . . . . . vii
            William N. Lipscomb   Molecular Structure and Function . . . . 1
                 J. Leszczynski   Structure and Properties of Uracil and
                                  Its Sulfur Analogs: A Systematic Study
                                  of Basis Set Effects in Ab Initio SCF
                                  Calculations . . . . . . . . . . . . . . 9
               K. Szalewicz and   
               B. Jeziorski and   
                       S. Rybak   Perturbation Theory Calculations of
                                  Intermolecular Interaction Energies  . . 23
                S. Scheiner and   
                       W. O. Yu   Effect of Proton Transfer on Neighboring
                                  Hydrogen-Bond Strength . . . . . . . . . 37
              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
             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
                                  Multiple Nature of Torsional Potentials
                                  in CHsub 3 SSCHsub 3, CHsub 3 SSH, and
                                  HOOH . . . . . . . . . . . . . . . . . . 61
                      J. Tomasi   Description and Interpretation of
                                  Molecular Phenomena in Solution, Using
                                  Effective Hamiltonian Operators Related
                                  to Continuous Solvent Distributions  . . 73
               J. S. Murray and   
                  T. Brinck and   
                    P. 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
                 S. Larsson and   
                   M. Braga and   
                    A. Broo and   
                  B. Kallebring   Electronic Factor in Biological Electron
                                  Transfer Systems Role of Aromatic Side
                                  Groups . . . . . . . . . . . . . . . . . 99
                   H. Broch and   
                   R. Viani and   
                   D. Vasilescu   Quantum Molecular Study of the
                                  Alkylating Agent Mechlorethamine . . . . 119
               H. O. Villar and   
                     G. H. Loew   Properties of Selective Type I
                                  Benzodiazepine Receptor Ligands  . . . . 131
            A. J. Wilkinson and   
                   R. H. Davies   Vibrational Modes in the Agonist and
                                  Antagonist Action of Ligands on the
                                  betasub 1-Adrenoceptor and Some Receptor
                                  Site Geometry  . . . . . . . . . . . . . 151
                 G. H. Loew and   
               H. O. Villar and   
                 C. Cometta and   
                    J. J. Perez   Conformational and Electronic Properties
                                  of Met-Enkephalin  . . . . . . . . . . . 165
                 C. H. Luan and   
                D. K. Chang and   
               T. M. Parker and   
            N. Rama Krishna and   
                     D. W. Urry   beta-Spiral Conformations of the
                                  Elastomeric Polytetrapeptides,
                                  (VPGG)$_n$ and (IPGG)$_n$, by 2D NMR and
                                  Molecular Mechanics Studies  . . . . . . 183
              K. Balendiran and   
               M. Sundaralingam   Structure of the B-DNA Dodecamer with
                                  the Reversed Central Sequence
                                  d(CGCGTTAACGCG) and Its Netropsin
                                  Complex  . . . . . . . . . . . . . . . . 199
                     X. Hui and   
                   N. Gresh and   
                     B. Pullman   Effect of Side Chains on the
                                  Groove-Binding Specificity of
                                  Anthraquinone Intercalators  . . . . . . 205
                     J. Luo and   
                M. H. Sarma and   
                   G. Gupta and   
                    R. H. Sarma   DNA Bending Studied by MD and 2D NMR
                                  NOESY Simulations: Role of the Junction
                                  Sequence between the A/T Tracts  . . . . 213
                 C. Thomson and   
                    M. Cory and   
                      M. Zerner   Theoretical Studies of Some New
                                  Anti-Malarial Drugs  . . . . . . . . . . 231
                H. Konschin and   
                      M. Ekholm   Molecular Modeling of Pilocarpine
                                  Prodrugs: A Theoretical Investigation of
                                  Pilocarpic Acid Esters . . . . . . . . . 247
                   I. Rozas and   
               G. A. Arteca and   
                    P. 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
                 J. W. King and   
                   R. J. Kassel   Dimensional Response of the Integrated
                                  Molecular Transform  . . . . . . . . . . 289
          N. G. J. Richards and   
             P. B. Williams and   
                     M. 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
                    J. Wang and   
                     A. Pullman   A Program for Flexible Lattice Enegy
                                  Minimization (FLATER) and Its
                                  Application to the Study of the
                                  Protein-Lipid Copacking  . . . . . . . . 317


International Journal of Quantum Chemistry. Quantum Biology Symposium: Proceedings of the International Symposium on Quantum Biology and Quantum Pharmacology.
Volume 19, 1992

                      Anonymous   List of Participants . . . . . . . . . . ix
              P.-O. Löwdin   Editorial  . . . . . . . . . . . . . . . v
            N. Y. Öhrn and   
                J. R. Sabin and   
                   M. C. Zerner   Introduction . . . . . . . . . . . . . . vii
                    L. Wong and   
                     G. R. Pack   Molecular Orbital Studies of the
                                  Hydrolysis Reactions of Benzo[a]pyrene
                                  Diol Epoxides  . . . . . . . . . . . . . 1
                   M. Ramek and   
                 V. K. W. Cheng   On the Role of Polarization Functions in
                                  SCF Calculations of Glycine and Related
                                  Systems with Intramolecular Hydrogen
                                  Bonding  . . . . . . . . . . . . . . . . 15
                      M. Yu and   
                   Q. Jiang and   
                 P. R. LeBreton   Configuration Interaction Effects on
                                  He(I) Photoelectron Spectra of
                                  Nucleotide Bases: Evidence for Valence
                                  Electron Hole-Mixing in
                                  1,9-Dimethylguanine  . . . . . . . . . . 27
                 J. Leszczynski   Are the Amino Groups in the Nucleic Acid
                                  Bases Coplanar with the Molecular Rings?
                                  Ab Initio HF\slash 6-31Gsup * and
                                  MP2\slash 6-21Gsup * Studies . . . . . . 43
                  T. Brinck and   
               J. S. Murray and   
                    P. Politzer   Surface Electrostatic Potentials of
                                  Halogenated Methanes as Indicators of
                                  Directional Intermolecular Interactions  57
          N. G. J. Richards and   
                        M. Cory   Computational Methods in the Design of
                                  Photocaged Compounds I. Spectroscopic
                                  Calculations upon Substituted
                                  Isochromenes . . . . . . . . . . . . . . 65
                     E. Pop and   
                M.-J. Huang and   
             M. E. Brewster and   
                       N. Bodor   A Theoretical Study of the Hydrolysis of
                                  Some Sterically Hindered Phenolic Esters 77
              J. R. Collins and   
                     G. H. Loew   Comparison of Computational Models for
                                  Simulating Heme Proteins: A Study of
                                  Cytochrome C Peroxidase  . . . . . . . . 87
                    X. Duan and   
                    S. Scheiner   Modeling of Coupled Proton Transfers by
                                  Analytic Functions . . . . . . . . . . . 109
                      M. Conrad   Quantum Molecular Computing: The
                                  Self-Assembly Model  . . . . . . . . . . 125
                 D. M. York and   
                  T. Darden and   
               D. Deerfield and   
                 L. G. Pedersen   The Interaction of Na(I), Ca(II), and
                                  Mg(II) Metal Ions with Duplex DNA: A
                                  Theoretical Modeling Study . . . . . . . 145
                       R. Palma   Energy Transfer Along alpha-Helical
                                  Proteins . . . . . . . . . . . . . . . . 167
                 J. W. King and   
                   R. J. Kassel   Molecular Transform Quantization of
                                  Enzyme Surface Probes  . . . . . . . . . 179
                V. E. Khutorsky   Structure-Activity Relationships of Ion
                                  Transport Compounds  . . . . . . . . . . 187
                   D. Timms and   
            A. J. Wilkinson and   
                D. R. Kelly and   
             K. J. Broadley and   
                   R. H. Davies   Interactions of Tyrsup 377 in a
                                  Ligand-Activation Model of Signal
                                  Transmission through betasub
                                  1-Adrenoceptor alpha-Helices . . . . . . 197
                    I. Lukovits   Correlation Between Components of the
                                  Weiner Index and Partition Coefficients
                                  of Hydrocarbons  . . . . . . . . . . . . 217
  J. Delphino da Motta Neto and   
               M. C. Zerner and   
         R. Bicca de Alencastro   A Possible Mechanism of Molecular
                                  Recognition for the Reverse
                                  Transcriptase of HIV-1 . . . . . . . . . 225
                S. G. Jacchieri   An Examination of the Basic Hypothesis
                                  of Zimm--Bragg Theory Based on Energy
                                  Distributions of Peptide Chains  . . . . 255


International Journal of Quantum Chemistry. Quantum Biology Symposium: Proceedings of the International Symposium on Quantum Biology and Quantum Pharmacology.
Volume 20, 1993

                N. Y. Öhrn   Introduction . . . . . . . . . . . . . . v
             W. H. Koppenol and   
                     L. Klasinc   Ab Initio Calculations on ONOOH and
                                  ONOO$^-$ . . . . . . . . . . . . . . . . 1
             M. E. Brewster and   
                M.-J. Huang and   
                     E. Pop and   
                       N. Bodor   Hydroxyl Stretching in Substituted
                                  Phenols: An AM1 Study  . . . . . . . . . 7
                     E. Pop and   
             M. E. Brewster and   
                   N. Bodor and   
                     M.-J Huang   A Theoretical Study of the Dithionite
                                  Reduction of Pyridinium Salts  . . . . . 17
                   E. Jakobsson   Hierarchies of Simulation Methods in
                                  Understanding Biomolecular Function  . . 25
                F. K. Brown and   
                     J. M. Veal   A Quantum Mechanical Investigation of
                                  the Annealing Energy for Phosphodiester,
                                  Formacetal, and Thioformacetal Backbones 37
                   H. Broch and   
                 M. Msellem and   
                   R. Viani and   
                   D. Vasilescu   Electrostatic Properties of Glutathione:
                                  A Quantum Molecular Study  . . . . . . . 49
                 S. Larsson and   
                       M. Braga   Pathways and Mobile pi Electrons in
                                  Biological Electron Transfer . . . . . . 65
                    X. Duan and   
                S. Scheiner and   
                        R. Wang   Modeling Proton Transfer Potentials in
                                  Angularly Deformed Hydrogen Bonds  . . . 77
          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
        J. D. Da Motta Neto and   
         R. Bicca de Alencastro   On the Spectral Properties of Tryptamine
                                  Derivatives  . . . . . . . . . . . . . . 107
                       R. Palma   Temperature-Induced Changes in Protein
                                  Heat Capacity  . . . . . . . . . . . . . 117
                  H. S. Kim and   
                 P. 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
                     J. W. King   The Inverse Molecular Transform Index: A
                                  Descriptor for Molecular Similarity
                                  Analysis . . . . . . . . . . . . . . . . 139
                J. J. Perez and   
               H. O. Villar and   
                   E. Uyeno and   
                    L. Toll and   
                       C. Olsen   Molecular Determinants of Recognition
                                  and Activation at the mu-Opioid Receptor
                                  by Met-enkephalin-Like Peptides  . . . . 147
                Y.-T. Chang and   
                 G. H. Loew and   
               A. E. Rettie and   
              T. A. Baillie and   
                 P. R. Sheffels   Binding of Flexible Ligands to Proteins:
                                  Valproic Acid and Its Interaction with
                                  Cytochrome P450cam . . . . . . . . . . . 161
                    X. Duan and   
                    S. Scheiner   Behavior of Interaction Energy and
                                  Intramolecular Bond Stretch in Linear
                                  and Bifuricated Hydrogen Bonds . . . . . 181
                 L. Klasinc and   
           L. J. Pasa-Tolic and   
                  H. Spiegl and   
                 J. V. Knop and   
                  S. P. McGlynn   Long-Range Interactions of Substituents
                                  in Steroidal Molecules . . . . . . . . . 191
               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
                 G. R. Pack and   
                        G. Lamm   Counterion Condensation Theory
                                  Revisited: Limits on Its Applicability   213


International Journal of Quantum Chemistry. Quantum Biology Symposium: Proceedings of the International Symposium on Quantum Biology and Quantum Pharmacology.
Volume 21, 1994

                     D. W. Urry   Postulates for Protein (Hydrophobic)
                                  Folding and Function . . . . . . . . . . 3
                    J. Wang and   
               A. Laaksonen and   
                 R. J. Boyd and   
                          R. Li   Ab Initio and Molecular Dynamics Study
                                  of Dibenzotricyclic Calcium Antagonists:
                                  A Rigid Model Approach . . . . . . . . . 17
               C. Scharnagl and   
             J. Hettenkofer and   
                  S. F. Fischer   Proton Release Pathway in
                                  Bacteriorhodopsin: Molecular Dynamics
                                  and Electrostatic Calculations . . . . . 33
                   C. Culot and   
                  F. Durant and   
               D. H. Mosley and   
             J.-M. André   Conformational Analyses of the
                                  Polymorphism of Triglycerides  . . . . . 57
                       M. Ramek   Ab Initio SCF Investigation of the
                                  Intramolecular Hydrogen Bonding in
                                  -Aminohexanoic Acid  . . . . . . . . . . 79
               T. N. Lively and   
               M. W. Jurema and   
                  G. C. Shields   Hydrogen Bonding of Nucleotide Base
                                  Pairs: Application of the PM3 Method . . 95
              J. R. Grigera and   
              T. S. Grigera and   
               E. I. Howard and   
                    A. Podjarny   Molecular Dynamics Simulation of Crystal
                                  Water with X-Ray Constraints . . . . . . 109
           G. Bernardinelli and   
              C. W. Jefford and   
                   D. Maric and   
                     C. Thomson   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
            A. J. Wilkinson and   
                   D. Timms and   
               R. H. Davies and   
                 K. J. Broadley   Distortion and Energetics in the Agonist
                                  Conformation of Bound
                                  Phenoxypropanolamine Agents in the
                                  1-Adrenoceptor . . . . . . . . . . . . . 133
                     E. Pop and   
                M.-J. Huang and   
             M. E. Brewster and   
                       N. Bodor   Stability of the 1,3-Substituted
                                  1,4-Dihydropyridines: Substituent
                                  Effects on the Acid Catalyzed Hydration
                                  and Oxidation Reactions  . . . . . . . . 173
                M.-J. Huang and   
                    N. S. Bodor   Quantitative Structure-Inhibitory
                                  Activity Relationships of Substituted
                                  Phenols on \em Bacillus Subtilis Spore
                                  Germination  . . . . . . . . . . . . . . 181
                Y. V. Rubin and   
               Y. P. Blagoy and   
              V. A. Bokovoy and   
                 V. S. Leontiev   The Investigation of Structural
                                  Transitions and Energy Transfer in DNA
                                  Solution in Range 4.2-273 K Using
                                  6-Thioguanine  . . . . . . . . . . . . . 187
                 D. E. Watt and   
                 A. S. Alkharam   Charged Particle Track Structure
                                  Parameters for Application in Radiation
                                  Biology and Radiation Chemistry  . . . . 195
                     J. W. King   Correlation of the Partition Coefficient
                                  with the Molecular Transform Index in
                                  Series of Organophosphorus Compounds . . 209
                    M. Randi\'c   Curve-Fitting Paradox  . . . . . . . . . 215
             G. Naray-Szabo and   
                    G. Toth and   
             G. G. Ferenczy and   
                      G. Csonka   The Neglect of Diatomic Differential
                                  Overlap (NDDO) Fragment Self-Consistent
                                  Field Method for the Treatment of Very
                                  Large Covalent Systems . . . . . . . . . 227


International Journal of Quantum Chemistry. Quantum Biology Symposium: Proceedings of the International Symposium on Quantum Biology and Quantum Pharmacology.
Volume 22, Number ??, 1995

               Y. Öhrn and   
                J. R. Sabin and   
                   M. C. Zerner   Introduction . . . . . . . . . . . . . . 1
                 G. R. Pack and   
                    L. Wong and   
                        G. Lamm   Theoretical Predictions of the
                                  Functional Interactions of DNA and
                                  Mutagenic Aziridines . . . . . . . . . . 29
            L. Bruno-Blanch and   
                    G. L. Estiu   Quantum Chemistry in QSAR:
                                  Anticonvulsivant Activity of VPA
                                  Derivatives  . . . . . . . . . . . . . . 39
              H. A. Brummel and   
                  G. C. Shields   Semiempirical Study of the Bergman
                                  Reaction: Towards a Computationally
                                  Efficient and Accurate Method for
                                  Modeling the Enediyne Anticancer
                                  Antibiotics  . . . . . . . . . . . . . . 51
                    M. Randi\'c   On Characterization of the Conformations
                                  of Nine-Membered Rings . . . . . . . . . 61
                   M. Ramek and   
                   S. Tomic and   
                B. Kojic-Prodic   Systematic Ab Initio SCF Conformational
                                  Analysis of Indol-3-(??)ylacetic Acid
                                  Phytohormone (Auxin): Comparison with
                                  Experiment and Molecular Mechanics
                                  Calculations . . . . . . . . . . . . . . 75
               E. C. Sherer and   
               G. M. Turner and   
                  G. C. Shields   Investigation of the Potential Energy
                                  Surface for the First Step in the
                                  Alkaline Hydrolysis of Methyl Acetate    83
              J.-M. Mouesca and   
               L. Noodleman and   
                     D. A. Case   Density-Functional Calculations of Spin
                                  Coupling in (Fe$_4$S$_4$)$^{3+}$
                                  Clusters . . . . . . . . . . . . . . . . 95
               G. M. Turner and   
               E. C. Sherer and   
                  G. C. Shields   A Computationally Efficient Procedure
                                  for Modeling the First Step in the
                                  Alkaline Hydrolysis of Esters  . . . . . 103
                  A. Holmen and   
                        A. Broo   A Theoretical Investigation of the
                                  Solution N(7)H<->N(9)H Tautomerism of
                                  Adenine  . . . . . . . . . . . . . . . . 113
        R. B. de Alencastro and   
            J. D. da Motta Neto   Theoretical Studies on Nonsteroidal
                                  Antiinflammatory Drugs Benoxaprofen,
                                  Chlorpromazine, and Piroxicam  . . . . . 123
                     E. Pop and   
                M.-J. Huang and   
                   M. Bodor and   
                 M. E. Brewster   Hydrolytic Stability of Allylic and
                                  Phenolic Esters of Some Synthetic
                                  Cannabinoids: A Theoretical (AM1) Study  137
                 E. B. Starikov   Three-Dimensional Crystal Orbital
                                  Calculations on Mononucleotide
                                  Crystallohydrates. II. Diprotonated
                                  Mononucleotides  . . . . . . . . . . . . 145
              K. K. Stavrev and   
                   M. C. Zerner   Absorption and Ionization Spectra of
                                  Model Rubredoxins  . . . . . . . . . . . 155
             M. E. Brewster and   
                M.-J. Huang and   
                  C. Browne and   
                   M. Bodor and   
                     E. Pop and   
                  A. T. Balaban   Relative Reactivity of 1,4- and
                                  1,6-Dihydronicotinic Acid Derivatives to
                                  Radically Mediated Oxidation --- A
                                  Theoretical and Experimental Evaluation  161
                M.-J. Huang and   
                  D. Doerge and   
                   M. Bodor and   
                     E. Pop and   
                 M. E. Brewster   Nitrogen Radical Cations as
                                  Intermediates in Enzymatically Mediated
                                  Oxidative Deaminations-Application of
                                  Molecular Parametric Models  . . . . . . 171
          M. G. Albuquerque and   
            C. R. Rodrigues and   
        R. B. de Alencastro and   
                 E. J. Barreiro   Design of New Potential 5-Lipoxygenase
                                  Inhibitors, Dual Thromboxane Synthase
                                  Inhibitors, and Thromboxane A2 Receptor
                                  Antagonists by AM1 . . . . . . . . . . . 181
           L. von Szentpaly and   
                I. L. Shamovsky   Modeling Intercalated PAH Metabolites:
                                  Explanation for the Bay Region Methyl
                                  Effect . . . . . . . . . . . . . . . . . 191
               S. P. Molnar and   
                     J. W. King   Structure-pKa Correlation via the
                                  Integrated Molecular Transform . . . . . 201
                 J. Florian and   
                  J. Leszcynski   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


International Journal of Quantum Chemistry. Quantum Biology Symposium: Proceedings of the International Symposium on Quantum Biology and Quantum Pharmacology.
Volume 23, Number ??, 1996

                      Anonymous   Diskette Submission Instructions . . . . vii
                      Anonymous   Published Symposia . . . . . . . . . . . i
                   M. Ramek and   
                   S. Tomic and   
                B. Kojic-Prodic   Comparative Ab Initio SCF Conformational
                                  Study of 4-Chloro-indole-3-acetic Acid
                                  and Indole-3-acetic Acid Phytohormones
                                  (Auxins) . . . . . . . . . . . . . . . . 3
                  M. S. Kim and   
                   Q. Jiang and   
                 P. R. LeBreton   UV Photoelectron and Ab Initio Quantum
                                  Mechanical Characterization of
                                  Nucleotides: The Valence Electronic
                                  Structure of Anionic
                                  2'-Deoxyadenosine-5'-phosphate . . . . . 11
                   H. Broch and   
                   A. Hamza and   
                   D. Vasilescu   Ab Initio Modeling of the Interaction
                                  Between Guanine-Cytosine Base Pair and
                                  Mustard Alkylating Agents  . . . . . . . 21
                   U. Maran and   
                M. Karelson and   
                A. R. Katritzky   A Comparative AM1 and Ab Initio Study of
                                  the Intramolecular Proton Transfer in
                                  Tautomeric Organic Compounds . . . . . . 41
             M. E. Brewster and   
                     E. Pop and   
                M.-J. Huang and   
                       M. Bodor   AM1-Based Model System for Estimation of
                                  Brain/Blood Concentration Ratios . . . . 51
             S. Priyadarshy and   
              D. N. Beratan and   
                   S. M. Risser   DNA Double-Helix-Mediated Long-Range
                                  Electron Transfer  . . . . . . . . . . . 65
         C. K. Bagdassarian and   
            B. B. Braunheim and   
              V. L. Schramm and   
                 S. D. Schwartz   Quantitative Measures of Molecular
                                  Similarity: Methods to Analyze
                                  Transition-State Analogs for Enzymatic
                                  Reactions  . . . . . . . . . . . . . . . 73
              V. L. Schramm and   
           B. A. Horenstein and   
         C. K. Bagdassarian and   
             S. D. Schwartz and   
                P. J. Berti and   
               K. A. Rising and   
               J. Scheuring and   
                P. C. Kline and   
               D. W. Parkin and   
                  D. J. Merkler   Enzymatic Transition States and
                                  Inhibitor Design from Principles of
                                  Classical and Quantum Chemistry  . . . . 81
            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