Table of contents for issues of International Journal of Quantum Chemistry

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Volume 2, Number 6, November, 1968
Volume 3S, Number ??, 1970
Volume 4, Number 1, January, 1970
Volume 4, Number 2, March, 1970
Volume 4, Number 3, May, 1970
Volume 4, Number 4, July, 1970
Volume 4, Number 5, September, 1970
Volume 4, Number 6, November, 1970
Volume 5, Number S4, January 19--24, 1970
Volume 4, Number ??, 1971
Volume 5, Number 1, January, 1971
Volume 5, Number 2, March, 1971
Volume 5, Number 3, May, 1971
Volume 5, Number 4, July, 1971
Volume 5, Number 5, September, 1971
Volume 5, Number 6, November, 1971
Volume 5, Number S5, January 18--23, 1971
Volume 6, 1972
Volume 6, Number 1, January, 1972
Volume 6, Number 2, March, 1972
Volume 6, Number 3, May, 1972
Volume 6, Number 4, July, 1972
Volume 6, Number 5, September, 1972
Volume 6, Number S6, January 17--22, 1972
Volume 7, Number 1, January, 1973
Volume 7, Number 2, March, 1973
Volume 7, Number 3, May, 1973
Volume 7, Number 4, July, 1973
Volume 7, Number 5, September, 1973
Volume 7, Number 6, November, 1973
Volume 7, Number S7, January 21--27, 1973
Volume 8, Number 1, January, 1974
Volume 8, Number 2, March, 1974
Volume 8, Number 3, May, 1974
Volume 8, Number 4, May, 1974
Volume 8, Number 5, September, 1974
Volume 8, Number 6, November, 1974
Volume 8, Number S1, January 17--19, 1974
Volume 8, Number S8, January 20--26, 1974
Volume 9, Number 1, January, 1975
Volume 9, Number 2, March, 1975
Volume 9, Number 3, May, 1975
Volume 9, Number 4, July, 1975
Volume 9, Number 5, September, 1975
Volume 9, Number 6, November, 1975
Volume ??, Number ??, 1975
Volume 9, Number S2, January 16--18, 1975
Volume 9, Number S9, January 19--25, 1975
Volume 10, Number 1, January, 1976
Volume 10, Number 2, March, 1976
Volume 10, Number 3, May, 1976
Volume 10, Number 4, July, 1976
Volume 10, Number 5, September, 1976
Volume 10, Number 6, November, 1976
Volume 10, Number S3, January 12--14, 1976
Volume 10, Number S10, January 19--24, 1976
Volume 11, Number 1, January, 1977
Volume 11, Number 2, February, 1977
Volume 11, Number 3, March, 1977
Volume 11, Number 4, April, 1977
Volume 11, Number 5, May, 1977
Volume 11, Number 6, June, 1977
Volume 12, Number 1, July, 1977
Volume 12, Number 2, August, 1977
Volume 12, Number 3, September, 1977
Volume 12, Number 4, October, 1977
Volume 12, Number 5, November, 1977
Volume 12, Number 6, December, 1977
Volume 12, Number S4, January 9--12, 1977
Volume 12, Number S11, January 16--22, 1977
Volume 13, Number 1, January, 1978
Volume 13, Number 2, February, 1978
Volume 13, Number 3, March, 1978
Volume 13, Number 4, April, 1978
Volume 13, Number 5, May, 1978
Volume 13, Number 6, June, 1978
Volume 14, Number 1, July, 1978
Volume 14, Number 2, August, 1978
Volume 14, Number 3, September, 1978
Volume 14, Number 4, October, 1978
Volume 14, Number 5, November, 1978
Volume 14, Number 6, December, 1978
Volume 14, Number S5, March 3--11, 1978
Volume 14, Number S12, March 12--18, 1978
Volume ??, Number ??, 1978
Volume 15, Number 1, January, 1979
Volume 15, Number 2, February, 1979
Volume 15, Number 3, March, 1979
Volume 15, Number 4, April, 1979
Volume 15, Number 5, May, 1979
Volume 15, Number 6, June, 1979
Volume 16, Number 1, July, 1979
Volume 16, Number 2, August, 1979
Volume 16, Number 3, September, 1979
Volume 16, Number 4, October, 1979
Volume 16, Number 5, November, 1979
Volume 16, Number 6, December, 1979
Volume 16, Number S6, March 4--10, 1979
Volume 16, Number S13, March 11--17, 1979


International Journal of Quantum Chemistry
Volume 2, Number 6, November, 1968

          Osvaldo Goscinski and   
                Yngve Öhrn   Coupling of Equivalent Particles in a
                                  Field of Given Symmetry  . . . . . . . . 845--856


International Journal of Quantum Chemistry
Volume 3S, Number ??, 1970

                 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 1, January, 1970

            Ronald J. White and   
              D. E. Ramaker and   
              David M. Schrader   Comment on a perturbation treatment of
                                  the ground state of two-electron atoms
                                  using the coordinates $r_<$ and r$_>$  . . 1--3
                 G. G. Hall and   
                  J. Hyslop and   
                        D. Rees   A minimum principle for molecular
                                  systems allowing the use of
                                  discontinuous wave functions . . . . . . 5--20
                M. Nakayama and   
                   Y. J. I'Haya   A multi-configuration LCAO--MO study for
                                  complex unsaturated molecules. I.
                                  General theory and its application to
                                  the benzene anion  . . . . . . . . . . . 21--42
                M. Nakayama and   
                   Y. J. I'Haya   A multi-configuration LCAO--MO study for
                                  complex unsaturated molecules. II.
                                  Application to the benzene cation  . . . 43--55
           Yuri A. Kruglyak and   
                I. I. Ukrainsky   Study of the electronic structure of
                                  alternant radicals by the DODS method    57--72
           V. A. Kuprievich and   
           Yuri A. Kruglyak and   
                   E. V. Mozdor   Full configuration interaction for the
                                  benzyl radical . . . . . . . . . . . . . 73--87
                 T. Vladimiroff   Small, simultaneous adjustments of
                                  orbital exponents in LCAO--MO--SCF
                                  calculations using self-consistent
                                  perturbation theory  . . . . . . . . . . 89--95
            N. G. Mukherjee and   
                     R. McWeeny   Multi-configuration SCF calculations on
                                  LiH  . . . . . . . . . . . . . . . . . . 97--107
                  A. N. Men and   
           V. I. Cherepanov and   
             D. S. Farberov and   
          V. Ja. Mitrofanov and   
                Gr. I. Chufarov   Group-theoretical method for determining
                                  permitted terms of the electronic states
                                  of polyatomic molecules taking account
                                  of spin-orbit interaction  . . . . . . . 109--119
                      Anonymous   Announcements  . . . . . . . . . . . . . 121--121
                      Anonymous   Books received . . . . . . . . . . . . . 123--124
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 4, Number 2, March, 1970

            Göran Karlsson   Self-consistent pseudo-eigenvalue
                                  equations in parametric charge-dependent
                                  MO methods . . . . . . . . . . . . . . . 127--138
            P. K. Mukherjee and   
                S. Sengupta and   
                    A. Mukherji   Self-consistent calculation of excited
                                  $^1$P state wave functions of atoms  . . 139--147
              Reinhart Ahlrichs   Die Konvergenz der Brillouin--Wigner
                                  Störungsrechnung. (German) [Convergence
                                  of the Brillouin--Wigner perturbation
                                  calculation] . . . . . . . . . . . . . . 149--172
                 R. D. Harcourt   Valence structures for N$_2$O$_4$. III   173--189
              Martin Klessinger   Self-consistent group calculations on
                                  polyatomic molecules V. Molecules with a
                                  double or triple bond  . . . . . . . . . 191--202
              I. H. Hillier and   
                 V. R. Saunders   Ab initio calculations, using a small
                                  Gaussian basis set, of the electronic
                                  structure of the sulphate ion  . . . . . 203--215
                  Peter Lindner   Lower bounds for $\epsilon_2$ in the
                                  $1/z$-expansion for heliumlike ions  . . 217--218
                      Anonymous   Books received . . . . . . . . . . . . . 219--221
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 4, Number 3, May, 1970

           Albert K. Q. Siu and   
             Ernest R. Davidson   A study of the ground state wave
                                  function of carbon monoxide  . . . . . . 223--243
               M. T. Marron and   
                N. C. Handy and   
                 R. G. Parr and   
              H. J. Silverstone   Solution of the Hartree--Fock problem by
                                  expansion onto nested bases  . . . . . . 245--255
                      E. Weltin   Brackets to the eigenvalues of the
                                  Schrödinger equation, part 1. Tridiagonal
                                  matrices . . . . . . . . . . . . . . . . 257--270
            Rudolf Polák   Optimum hybrid orbitals in localized
                                  orbitals . . . . . . . . . . . . . . . . 271--287
            Göran Karlsson   Hartree--Fock MO--LCAO equations with
                                  charge-dependent atomic integrals  . . . 289--295
                        B. Levy   Molecular MC--SCF calculations . . . . . 297--313
              A. Michael Boring   Self-consistent spin-polarized energy
                                  bands of sodium  . . . . . . . . . . . . 315--332
                A. P. Jucys and   
             V. J. Stasiukaitis   Inter-level differences in iron group
                                  atomic systems in the extended method of
                                  calculation  . . . . . . . . . . . . . . 333--335
                  T. A. Claxton   Ab initio UHF calculations on the vinyl
                                  radical  . . . . . . . . . . . . . . . . 337--339
                A. P. Jucys and   
           A. A. Bandzaitis and   
              J. J. Grudzinskas   Theory of Two Shells of Atomic Electrons
                                  Using Non-Orthogonal Radial Orbitals . . 341--341
            Göran Karlsson   Self-consistent pseudo-eigenvalue
                                  equations in parametric charge-dependent
                                  MO methods . . . . . . . . . . . . . . . 341--342
             Hans R. Fankhauser   On the Dynamics of Crystals with
                                  Molecular Impurity Centers. I.
                                  Compatibility Conditions . . . . . . . . 342--345
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

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

                Kunal Ghosh and   
    Subirnath Bhattacharyya and   
              Purnendranath Sen   Theoretical calculations on
                                  $\sigma$-systems, part 1: Ethers and
                                  chloro-substituted ethers  . . . . . . . 347--353
                  P. Van Leuven   Gaussian overlap approximation in the
                                  projected Hartree--Fock method . . . . . 355--363
                 M. A. Robb and   
                I. G. Csizmadia   The generalized separated electron pair
                                  model. 1. An application to NH$_3$ . . . 365--387
                    L. L. Boyle   Determination of the non-zero components
                                  of property tensors in environments of
                                  low symmetry . . . . . . . . . . . . . . 389--395
                  A. Tallet and   
            M. Garcia-Sucre and   
                Et. R. Lefebvre   Le couplage vibronique dans une chaine
                                  linéaire de molecules etudié par une
                                  méthode auto-cohérente. (French) [Vibronic
                                  coupling in a linear chain of molecules
                                  studied by a self-consistent field
                                  method]  . . . . . . . . . . . . . . . . 397--411
                    L. L. Boyle   Fifth-rank molecular polarization
                                  tensors  . . . . . . . . . . . . . . . . 413--425
          Andrzej Witkowski and   
                 Marek Zgierski   Decoupling conditions for the vibronic
                                  equation in dimers . . . . . . . . . . . 427--429
              K. E. Banyard and   
                    C. C. Baker   Molecular formation and electron
                                  correlation in HeH$^+$ . . . . . . . . . 431--450
                      Anonymous   Announcements  . . . . . . . . . . . . . 451--452
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 4, Number 5, September, 1970

          Peter D. Robinson and   
                Saul T. Epstein   On energy bounds derived from the
                                  conjugate eigenvalue problem . . . . . . 453--463
               R. K. Moitra and   
            P. K. Mukherjee and   
                    S. Sengupta   A study of dynamic quadrupolar and
                                  octupolar excitations and calculations
                                  on excited $d$ and $f$ states of atom
                                  and ions: He-sequence  . . . . . . . . . 465--486
            P. F. Franchini and   
                  R. Moccia and   
                M. Zandomeneghi   Extended group function calculations for
                                  H$_2$O, NH$_3$ and CH$_4$  . . . . . . . 487--501
              I. H. Hillier and   
                 V. R. Saunders   A new SCF procedure and its applications
                                  to ab initio calculations of the states
                                  of the fluorosulphate radical  . . . . . 503--518
                S. R. Singh and   
               V. H. Smith, Jr.   Comparison of two perturbation methods   519--527
                  F. Fratev and   
               R. Janoschek and   
                      H. Preuss   Wellenmechanische Behandlung der
                                  Protonisierung von F- und
                                  CH$_3$-monosubstituierten Äthylenen.
                                  (German) [Wave-mechanical treatment of
                                  the protonation of F- and
                                  CH$_3$-monosubstituted ethylene] . . . . 529--532
                    B. Ford and   
                 G. G. Hall and   
                   J. C. Packer   Molecular modelling with spherical
                                  Gaussians  . . . . . . . . . . . . . . . 533--539
               M. Asgar Ali and   
         Richard J. S. Crossley   Transition probability and oscillator
                                  strength by perturbation theory: $1s 3p$
                                  $^{1,3}$P -- $1s 3d$ $^{1,3}$D
                                  transition in helium isoelectronic
                                  sequence . . . . . . . . . . . . . . . . 541--543
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 4, Number 6, November, 1970

               O. Goscinski and   
                    N. Stepanov   Successive partitioning technique and
                                  Feenberg perturbation theory . . . . . . 545--559
                 John C. Slater   Note on the space part of anti-symmetric
                                  wave functions in the many-electron
                                  problem  . . . . . . . . . . . . . . . . 561--570
            E. Brändas and   
                   O. Goscinski   Critical Point, Singularities, and
                                  Extrapolations in the Helium
                                  Isoelectronic Sequence . . . . . . . . . 571--578
                     D. C. Jain   A Study of Some Potential Energy
                                  Functions For Diatomic Molecules . . . . 579--586
      Poul Jòrgensen and   
                 Jan Linderberg   Time-dependent Hartree--Fock
                                  calculations in the Pariser--Parr--Pople
                                  model. Applications to aniline, azulene
                                  and pyridine . . . . . . . . . . . . . . 587--602
           P. Gombás and   
                      T. Szondy   The theoretical treatment of the
                                  Li$_2$-molecule  . . . . . . . . . . . . 603--612
                C. Laughlin and   
                     A. T. Amos   A perturbed generalized eigenvalue
                                  equation for the helium atom . . . . . . 613--623
                L. J. Massa and   
                S. Ehrenson and   
                   M. Wolfsberg   Gaussian molecular orbital calculations
                                  of the barrier to internal rotation in
                                  the ethyl cation . . . . . . . . . . . . 625--630
                      Anonymous   Announcements  . . . . . . . . . . . . . 631--631
                  P. Sutton and   
              P. Bertoncini and   
                     G. Das and   
              T. L. Gilbert and   
             Arnold C. Wahl and   
                 O. Sinano\uglu   Methods for correlating molecules and
                                  some optimized valence configuration
                                  results on the diatomic molecules
                                  Li$_2$, Be$_2$, B$_2$C$_2$, N$_2$,
                                  F$_2$; BN, BeO, LiF, HeNe; CO and BF . . 633--635
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii


International Journal of Quantum Chemistry
Volume 5, Number S4, January 19--24, 1970

              Ragnar H. Edenman   Opening address to the International
                                  Symposium  . . . . . . . . . . . . . . . 1--2
             John C. Slater and   
                   John H. Wood   Statistical exchange and the total
                                  energy of a crystal  . . . . . . . . . . 3--34
             J. C. Stoddart and   
              A. M. Beattie and   
                    N. H. March   One-body potentials including electron
                                  interactions, and electron densities in
                                  crystals . . . . . . . . . . . . . . . . 35--53
               R. N. Euwema and   
                   D. J. Stukel   Relativistic exchange approximation
                                  study for He, Ne, Ar, Kr and Xe  . . . . 55--75
              T. C. Collins and   
               R. N. Euwema and   
               D. J. Stukel and   
                   G. G. Wepfer   Valence electron density of states of
                                  ZnSe obtained from an energy dependent
                                  exchange approximation . . . . . . . . . 77--85
          Everett G. Larson and   
                Darwin W. Smith   A density matrix analysis of Slater's
                                  hyper-Hartree--Fock method . . . . . . . 87--94
       Charlotte Froese Fischer   Configuration interaction in the
                                  spin-polarized Hartree--Fock
                                  approximation  . . . . . . . . . . . . . 95--102
                 M. J. Jamieson   Time-Dependent Hartree--Fock theory for
                                  atoms  . . . . . . . . . . . . . . . . . 103--115
                   R. K. Nesbet   Electronic pair correlation in atoms and
                                  molecules  . . . . . . . . . . . . . . . 117--125
                 Gunnar Sperber   Electron correlation in S states of the
                                  helium atom  . . . . . . . . . . . . . . 127--130
             Robert Benesch and   
           Vedene H. Smith, Jr.   Natural orbitals in momentum space and
                                  correlated radial momentum
                                  distributions: I. The $^1$S ground state
                                  of Li$^+$  . . . . . . . . . . . . . . . 131--138
               Joyce J. Kaufman   The building up of molecular correlation
                                  energies from the molecular correlation
                                  energies of their fragments  . . . . . . 139--140
                D. J. Klein and   
             R. D. Poshusta and   
               B. R. Junker and   
                   F. A. Matsen   Computation in the spin-free formulation
                                  of the polyelectronic problem  . . . . . 141--146
                 R. D. Poshusta   Comment: Discussion on small molecules,
                                  session Al . . . . . . . . . . . . . . . 147--147
              H. H. Michels and   
               F. E. Harris and   
                  J. B. Addison   Molecular orbital studies of the
                                  stability of CH$^+_5$ and BH$_5$ . . . . 149--151
                  K. H. Johnson   Generalized scattered-wave approach to
                                  molecular-orbital theory . . . . . . . . 153--164
           Jerry M. Cantril and   
                Herbert A. Pohl   Simplified SCF calculations for
                                  sigma-bonded systems IV: Hydrogen
                                  bonding among second row atoms . . . . . 165--178
            Fabienne Maeder and   
            Philippe Millie and   
                Gaston Berthier   All-electron calculations of open-shell
                                  polyatomic molecules: II. Construction
                                  of quasi-localized molecular orbitals in
                                  vinyl and formaldiminoxyl radicals . . . 179--186
            Philippe Millie and   
               Lionel Praud and   
                  Josiane Serre   The nature of the ``triple bond'' of
                                  1,2-benzyne  . . . . . . . . . . . . . . 187--193
               Carl Trindle and   
             Francis S. Collins   Energy-based formalism for the mapping
                                  analysis of concerted reactions  . . . . 195--204
               Joyce J. Kaufman   Mulliken population analysis in CNDO and
                                  INDO LCAO--MO--SCF methods . . . . . . . 205--208
        Kenneth S. Wheelock and   
           Hans B. Jonassen and   
                  L. C. Cusachs   Semi-empirical molecular orbital
                                  calculations: The neighbor atom
                                  potential term in the effective
                                  Hamiltonian  . . . . . . . . . . . . . . 209--219
         Donald H. Phillips and   
                  John C. Schug   Unrestricted Hartree--Fock SCF
                                  calculations on some hypothetical
                                  molecules with triplet ground states . . 221--229
           Per-Olov Löwdin   Some properties of inner projections . . 231--237
                   Tery L. Barr   Several perturbation theory methods for
                                  accurate calculations on complex systems 239--250
                 P. Lindner and   
                   O. Goscinski   Generalized polarizabilities and energy
                                  expressions  . . . . . . . . . . . . . . 251--255
         Joseph O. Hirschfelder   Primitive exchange perturbation theory,
                                  IV . . . . . . . . . . . . . . . . . . . 257--269
               Douglas J. Klein   Symmetry adapted perturbation theory for
                                  interatomic and intermolecular exchange
                                  interactions . . . . . . . . . . . . . . 271--283
             Erkki Brändas   A remark on perturbation theory for
                                  intermolecular forces  . . . . . . . . . 285--287
                   O. Tapia and   
                  G. Bessis and   
                Et. S. Brato\vz   Interactions moleculaires \`a courte
                                  portée dans le syst\`eme
                                  H$_2$\dottedbondH$_2$: Leur dépendance de
                                  l'orientation et de la géométrie interne
                                  des deux partenaires. (French)
                                  [Short-distance molecular interactions
                                  in the H$_2$\dottedbondH$_2$ system:
                                  their orientatiion dependence and the
                                  internal geometry of the two partners]   289--297
                N. C. Dutta and   
                C. M. Dutta and   
                      T. P. Das   Many-body approach to the properties of
                                  interacting atoms: II  . . . . . . . . . 299--305
                       J. Ladik   Energy bands in DNA  . . . . . . . . . . 307--317
                     B. Pullman   Molecular orbital calculations on the
                                  conformation of biomolecules . . . . . . 319--340
                    Robert Rein   Remarks on elementary processes in
                                  quantum biology  . . . . . . . . . . . . 341--352
                 Harvey J. Gold   Specific enhancement of proton
                                  tunneling: A possible factor in enzyme
                                  catalysis  . . . . . . . . . . . . . . . 353--354
                  A. J. Coleman   Recent results on fermion
                                  $N$-representability . . . . . . . . . . 355--358
              George S. Handler   $2$-matrices from Thomas--Fermi theory   359--361
               John E. Harriman   A density matrix approach to
                                  multiconfiguration calculations  . . . . 363--370
      Harris J. Silverstone and   
                  H. David Todd   Analytical evaluation of three-center
                                  one-electron integrals of $r^N
                                  Y^M_L(\theta,\varphi)$ with Slater-type
                                  atomic orbitals  . . . . . . . . . . . . 371--383
                 John Gruninger   Radial auxiliary functions for many
                                  electron integrals . . . . . . . . . . . 385--389
           Joyce J. Kaufman and   
               Ellen Kerman and   
                Walter S. Koski   Implications of photoelectron
                                  spectroscopic measurements for compounds
                                  which produce no parent ion:
                                  Contribution to the session on
                                  photoelectron spectroscopy . . . . . . . 391--394
               C. M. Bowden and   
                H. C. Meyer and   
                   P. L. Donoho   Theory of the intrinsically strain
                                  broadened line shape for magnetic
                                  resonance absorption within the
                                  non-Kramers doublet of
                                  Al$_2$O$_3$:Fe$^{2+}$  . . . . . . . . . 395--406
          H. Eugene Stanley and   
                  M. Howard Lee   Diagrammatic representation of the
                                  two-spin correlation function for the
                                  generalized Heisenberg model . . . . . . 407--418
            John W. D. Connolly   The comparison between theoretical and
                                  ``experimental'' band structures . . . . 419--424
                J. Callaway and   
                H. M. Zhang and   
              T. E. Norwood and   
                  J. Langlinais   Tight binding calculation of energy
                                  bands in nickel  . . . . . . . . . . . . 425--429
             K.-F. Berggren and   
                     P. Lindner   A `nearly free electron' model for
                                  crystalline MgH$_2$  . . . . . . . . . . 431--436
                  P. D. Decicco   Compton scattering of X-rays from solids
                                  in the one-electron model  . . . . . . . 437--444
              S. G. Davison and   
               M. St\ke\'slicka   Relativistic treatment of localized
                                  states. A review . . . . . . . . . . . . 445--453
              S. G. Davison and   
               M. St\ke\'slicka   Present status of Tamm states in surface
                                  reconstructed crystals . . . . . . . . . 455--462
               Esko Blokker and   
                  Stig Flodmark   The arbitrary finite group and its
                                  irreducible representations  . . . . . . 463--472
                 Aage E. Hansen   Alternative time-dependent Hamiltonians
                                  by infinitesimal transformations . . . . 473--478
                      Anonymous   Masthead . . . . . . . . . . . . . . . . i--i


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 5, Number 1, January, 1971

                 Osamu Matsuoka   Gaussian expansion method for molecular
                                  integrals of molecular properties  . . . 1--11
                   J. M. Schurr   Time-dependent quantum theory I. An
                                  absorber in an intense radiation field   13--34
                   J. M. Schurr   Time-dependent quantum theory II.
                                  Absorption of light by dimers: Quantum
                                  theory and classical analogy . . . . . . 35--65
                J. M. Andre and   
                J. Delhalle and   
              J. G. Fripiat and   
                       G. Leroy   Computation of LCAO wave functions for
                                  ground states of polymers and solids . . 67--84
                   Lucjan Piela   Perturbational calculation of the
                                  exchange forces in the two lowest states
                                  of the hydrogen molecule . . . . . . . . 85--99
                K. Sundaram and   
             William P. Purcell   Theoretical study of a $1 \colon 1$
                                  complex between quinone and hydroquinone 101--110
                     K. J. Duff   A computational form for Löwdin's alpha
                                  function . . . . . . . . . . . . . . . . 111--113
                      Anonymous   Announcement . . . . . . . . . . . . . . 115--115
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 5, Number 2, March, 1971

                  Keith R. Roby   On the theory of electron correlation in
                                  atoms and molecules: Relation between
                                  cluster expansion theory and the
                                  correlated wave functions method . . . . 119--130
               O. Goscinski and   
                E. Brändas   Padé Approximants to Physical Properties
                                  Via Inner Projections  . . . . . . . . . 131--156
             Kiyoshi Tanaka and   
                 Fukashi Sasaki   Configuration interaction study of X-ray
                                  and fast electron scattering factors for
                                  light atomic systems . . . . . . . . . . 157--175
                 Gunnar Sperber   Analysis of reduced density matrices in
                                  the coordinate representation. I.
                                  Definitions and basic formulas . . . . . 177--187
                 Gunnar Sperber   Analysis of reduced density matrices in
                                  the coordinate representation. II. The
                                  structure of closed-shell atoms in the
                                  restricted Hartree--Fock approximation   189--214
                F. Weinhold and   
                  P. S. C. Wang   On a formula of Braun and Rebane for
                                  variational bounds to overlap  . . . . . 215--220
              J. Michael Schurr   Time-Dependent quantum theory. IV.
                                  Effect of lattice relaxation on the
                                  optical spectra  . . . . . . . . . . . . 221--234
               B. Laskowski and   
                  P. Van Leuven   Theta-Function overlap approximation
                                  applied to the energy of cyclic polyenes 235--238
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 5, Number 3, May, 1971

              J. Michael Schurr   Time-dependent quantum theory III. Model
                                  for vibrational relaxation in crystals   239--263
               A. B. Sannigrahi   Effect of semi-empirical parameters on
                                  the triplet energy levels and
                                  triplet--triplet transition in benzene   265--272
                Pierre Claverie   Theory of intermolecular forces. I. On
                                  the inadequacy of the usual
                                  Rayleigh--Schrödinger perturbation method
                                  for the treatment of intermolecular
                                  forces . . . . . . . . . . . . . . . . . 273--296
                A. A. Cantu and   
                  A. Hart-Davis   The optimum projection technique in
                                  many-electron treatments . . . . . . . . 297--309
        R. Gáspár   Many-electron problems III scaling of
                                  the density distributions and the
                                  potential fields . . . . . . . . . . . . 311--317
                  C. E. Solomon   Optimized linear combinations of simple
                                  exponentials for atomic systems  . . . . 319--333
           Hiroshi Tatewaki and   
            Hirosiji Taketa and   
                 Fukashi Sasaki   On the energy difference between the
                                  $^1$P and $^3$P states of the beryllium
                                  isoelectronic sequence . . . . . . . . . 335--357
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 5, Number 4, July, 1971

               J. \vCi\vzek and   
                      J. Paldus   Correlation problems in atomic and
                                  molecular systems III. Rederivation of
                                  the coupled-pair many-electron theory
                                  using the traditional quantum chemical
                                  methods  . . . . . . . . . . . . . . . . 359--379
                L. L. Boyle and   
              P. S. C. Matthews   The isotropic invariants of fifth-rank
                                  Cartesian tensors  . . . . . . . . . . . 381--386
             M. R. Woodward and   
                 A. T. Amos and   
                    C. Laughlin   A perturbed generalized eigenvalue
                                  equation for the helium atom. II . . . . 387--394
            E. V. Ludeña   The electronic correlation problem and
                                  loge localization  . . . . . . . . . . . 395--409
              C. A. Coulson and   
                      B. M. Deb   On the theoretical foundation of Walsh's
                                  rules of molecular geometry in terms of
                                  the Hellmann--Feynman theorem  . . . . . 411--434
                  J. P. Malrieu   High orders corrections to the van der
                                  Waals--London forces. I. A model
                                  problem: Two interacting hydrogen
                                  molecules is the minimal basis set . . . 435--453
                  J. P. Malrieu   High orders corrections to the van der
                                  Waals--London forces. II. Interaction of
                                  two molecules with isotropic
                                  polarizabilities . . . . . . . . . . . . 455--467
                  Tai Yup Chang   On the Mavroyannis--Stephen relativistic
                                  long-range interaction energy term
                                  between optically active molecules . . . 469--473
                      Anonymous   Announcements  . . . . . . . . . . . . . 475--475
        Göran Karlsson and   
              Kenichi Fukui and   
                   Tokio Yamabe   Self-consistent pseudo-eigenvalue
                                  equations in parametric charge-dependent
                                  MO methods . . . . . . . . . . . . . . . 477--478
              Kenichi Fukui and   
                   Tokio Yamabe   A note on the theory of interatomic
                                  long-range forces  . . . . . . . . . . . 478--478
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

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

                 R. D. Harcourt   Increased-valence formulae and the
                                  bonding of oxygen to haemoglobin . . . . 479--495
           G. L. Bendazzoli and   
                F. Bernardi and   
                    P. Palmieri   Self consistent molecular orbital
                                  calculations on polyatomic molecules:
                                  Gaussian approximation for two-electron
                                  integrals  . . . . . . . . . . . . . . . 497--503
                David M. Silver   Poisson equation for molecular exchange,
                                  hybrid and Coulomb electron repulsion
                                  integrals  . . . . . . . . . . . . . . . 505--512
              V. A. Gubanov and   
           L. A. Pereliaeva and   
              A. K. Chirkov and   
           G. N. Yastchenko and   
               R. O. Matevosian   Electronic absorption spectra for free
                                  hydrazyl radicals, their ionic forms and
                                  initial hydrazines . . . . . . . . . . . 513--524
             Suheil F. Abdulnur   Bounds to second-order perturbation
                                  energies (particularly dispersion) for
                                  excited states . . . . . . . . . . . . . 525--537
            Joseph E. Kouba and   
                Yngve Öhrn   Natural orbital iterations for the
                                  ground state of nitric oxide . . . . . . 539--548
           William J. Meath and   
                 Edwin A. Power   Angular dependence of the retarded
                                  dispersion energy  . . . . . . . . . . . 549--556
    Jean-Marie André and   
                  Georges Leroy   All-electrons band structure of Polyene  557--563
                Dwight D. Hearn   Frequency distribution of radiation
                                  emitted from excited atomic systems  . . 565--574
            Robert S. Umans and   
                Bernard Pullman   The mechanism of binding of polycyclic
                                  aromatic hydrocarbons to nucleic acids:
                                  A theoretical investigation  . . . . . . 575--582
              Gudmund Lyslo and   
             Kjell Aashamar and   
                   John Midtdal   A theoretical investigation of the
                                  singly excited two-electron atomic
                                  states $1s 2s^3$ S and $1s 3s^3$ S . . . 583--598
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 5, Number 6, November, 1971

                      A. Sureau   Origin of the irrational part contained
                                  in the angular numerical factors of
                                  matrix elements of the Coulomb operator  599--603
                 M. A. Robb and   
                I. G. Csizmadia   The generalized separated electron pair
                                  model. II. An application to NH, NH$_3$,
                                  NH, NH$^{2-}$ and N$^{3-}$ . . . . . . . 605--635
            P. K. Mukherjee and   
               R. K. Moitra and   
                    A. Mukherji   A self-consistent variation-perturbation
                                  theory for open shell atomic systems:
                                  Calculation of polarizabilities and
                                  shielding factors  . . . . . . . . . . . 637--646
            P. K. Mukherjee and   
         A. K. Bhattacharya and   
                    A. Mukherji   Self-consistent calculation of excited
                                  $^3$P state wave functions of atoms  . . 647--655
           D. F. Brailsford and   
                     G. G. Hall   Symmetry Properties of One- and
                                  Two-Electron Molecular Integrals . . . . 657--668
               I. G. Kaplan and   
                 O. B. Rodimova   Ab initio calculation of electronic
                                  states of the ions H$_4^+$ and H$_5^+$   669--682
                 Walter England   Continuous degeneracy and
                                  energy-localization of molecular
                                  orbitals . . . . . . . . . . . . . . . . 683--697
                     A. T. Amos   A comment on the super-secular-equation
                                  in a symmetry adapted basis  . . . . . . 699--702
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 5, Number S5, January 18--23, 1971

                 John C. Slater   Introduction of Professor J. H. Van
                                  Vleck, Sanibel Symposium, Monday,
                                  January 18, 1971 . . . . . . . . . . . . 1--2
              John H. Van Vleck   Reminiscences of the first decade of
                                  quantum mechanics  . . . . . . . . . . . 3--20
             Fukashi Sasaki and   
              Yasuyo Horino and   
                     Kimio Ohno   The effect of removal of ``equivalence''
                                  restrictions on the electronic energies
                                  of atoms . . . . . . . . . . . . . . . . 21--33
             Robert Benesch and   
           Vedene H. Smith, Jr.   Exact and asymptotic X-ray intensity
                                  values from 20-parameter Hylleraas-type
                                  wave functions. He and He-like ions  . . 35--45
                   V. Sahni and   
                  J. B. Krieger   Calculation of expectation values
                                  correct to second order applied to the
                                  ground state of the helium isoelectronic
                                  sequence . . . . . . . . . . . . . . . . 47--58
                C. M. Dutta and   
                    N. C. Dutta   Dipole properties of the metastable
                                  2\,$^3$S state of helium . . . . . . . . 59--66
             L. J. Kijewski and   
                   J. K. Percus   Numerical calculations for C$^{2+}$
                                  using reduced density matrices . . . . . 67--69
              Kenneth J. Miller   Electron scattering off atoms for
                                  excitations to valence and Rydberg
                                  states . . . . . . . . . . . . . . . . . 71--81
             Robert S. Mulliken   The lowest excited states of BH  . . . . 83--94
             Robert S. Mulliken   The ground state of BeH  . . . . . . . . 95--101
               H. P. D. Liu and   
                   G. Verhaegen   Electronic states of NH and OH$^+$ . . . 103--118
                S. Huzinaga and   
              D. Mcwilliams and   
                    A. A. Cantu   A comment on the V state of ethylene . . 119--121
                         B. Liu   Potential curve for linear symmetric
                                  H$_3$  . . . . . . . . . . . . . . . . . 123--131
                  John R. Sabin   A comment concerning S\bondH\bondS type
                                  hydrogen bonds . . . . . . . . . . . . . 133--136
         Vlasta Bona\vci\'c and   
       Jaroslav Koutecký   Convergence difficulties in the
                                  Hartree--Fock procedure for the PPP
                                  model of alternant hydrocarbons  . . . . 137--142
    Ralph E. Christoffersen and   
          Lester L. Shipman and   
             Gerald M. Macgiora   Transferability of molecular fragments
                                  to large molecules . . . . . . . . . . . 143--149
         Rodney J. Bartlett and   
          Erkki J. Brändas   Geometric sumrule and the reduced
                                  partitioning procedure . . . . . . . . . 151--159
                    Mark Ratner   Single particle-hole approximation to
                                  two-particle Green function for ethylene 161--163
                Friedrich Grein   All single excitations in
                                  multiconfigurational wave functions  . . 165--167
             Suheil F. Abdulnur   Bounds to excitation energies of H in
                                  the presence of long range dispersion
                                  forces . . . . . . . . . . . . . . . . . 169--174
                    J. A. Pople   Electronic states and wave functions
                                  associated with orbital energy crossing  175--182
           Jeremy I. Musher and   
             Jerome M. Schulman   On the calculation of Raman intensities  183--190
                   Frank S. Ham   The Jahn--Teller effect  . . . . . . . . 191--199
 Jesús Ortega-Campos and   
       Isidro Romero-Medina and   
         Evodio Lopez-Rojas and   
Leonel Torres-Hernández and   
             Harold V. Mcintosh   Lattice dynamics with second neighbor
                                  interactions . . . . . . . . . . . . . . 201--225
               Y. J. I'Haya and   
                M. Nakayama and   
                    T. Iwabuchi   Static Jahn--Teller distortion in the
                                  tri-phenylene mono-negative ion  . . . . 227--232
                  A. Pipano and   
               Joyce J. Kaufman   Ab initio calculation of potential
                                  energy curves for the ion-molecule
                                  reaction O$^+$ $+$ N$_2$ $\rightarrow$
                                  NO$^+$ $+$ N . . . . . . . . . . . . . . 233--234
           Joyce J. Kaufman and   
                     R. Predney   Non-applicability for the Li$^+$H$_2$
                                  ion molecule system of an INDO potential
                                  energy surface or of the approximate
                                  monopole-transition moment long range
                                  force expressions  . . . . . . . . . . . 235--258
               J. H. Weiner and   
                       A. Askar   Particle method for the numerical
                                  solution of the time-dependent
                                  Schrödinger equation  . . . . . . . . . . 259--259
                G. Robinson and   
                N. H. March and   
                   R. C. Perrin   Interatomic forces over a wide range of
                                  nuclear separations  . . . . . . . . . . 261--276
           John D. Stettler and   
                Romas A. Shatas   Bond stretch in diatomic vibrotors with
                                  Fues potential . . . . . . . . . . . . . 277--284
              James F. Harrison   The calculation of the zero field
                                  splitting parameters in carbenes . . . . 285--293
                    T. J. Menne   Phonon contribution to the hyperfine
                                  coupling constant  . . . . . . . . . . . 295--299
                 Z. B. Maksi\'c   Calculations of J$_{\rm C13-C13}$ and
                                  J$_{\rm C13-H1}$ coupling constants in
                                  hydrocarbons by the maximum overlap
                                  method . . . . . . . . . . . . . . . . . 301--306
        Joyce H. Corrington and   
              H. S. Aldrich and   
              C. W. Mccurdy and   
                  L. C. Cusachs   Dipole moments and orbital energies from
                                  ARCANA: A semi-empirical molecular
                                  orbital calculation program  . . . . . . 307--316
    Frank P. Billingsley II and   
                   Carl Trindle   Optimization of atomic orbital charges
                                  by least squares representation of the
                                  molecular charge distribution  . . . . . 317--327
               Carl Trindle and   
                  Peter W. Lert   Floating spherical Gaussian calculations
                                  on systems of protons and electrons  . . 329--340
                 Wilfried Meyer   Ionization energies of water from PNO-CI
                                  calculations . . . . . . . . . . . . . . 341--348
             M.-J. Mantione and   
                     B. Pullman   A quantum mechanical investigation of
                                  the bathochromic shift in visual
                                  pigments . . . . . . . . . . . . . . . . 349--360
               Y. J. I'Haya and   
                T. Nakamura and   
                    Y. Yagi and   
                    T. Sano and   
                         H. Ito   Remark on quantum chemical
                                  interpretation of the induced optical
                                  activity of DNA-dye complexes  . . . . . 361--365
                   E. A. Halevi   Polarization differences between
                                  isotopic molecules . . . . . . . . . . . 367--370
               T. W. Martin and   
               L. L. Swift, Jr.   Discovery and ESR spectra of matrix
                                  stabilized hydronium radicals H$_3$O and
                                  D$_3$O . . . . . . . . . . . . . . . . . 371--371
               C. J. Ballhausen   Crystal and ligand field theory  . . . . 373--377
         Claus E. Schäffer   Energy operators as idempotents in the
                                  angular overlap model of the ligand
                                  field  . . . . . . . . . . . . . . . . . 379--390
          A. J. H. Wachters and   
               W. C. Nieuwpoort   Crystal field splitting and Born
                                  repulsion in KNiF$_3$. Contribution to
                                  the panel discussion on ligand field
                                  theory . . . . . . . . . . . . . . . . . 391--396
                     W. P. Wolf   On the use of parameters in crystal
                                  field theory and related calculations    397--401
                   J. C. Slater   Treatment of exchange in atomic,
                                  molecular, and solid-state theory  . . . 403--409
                Ingvar Lindgren   A statistical exchange approximation for
                                  localized electrons  . . . . . . . . . . 411--420
                S. R. Singh and   
               V. H. Smith, Jr.   Perturbation treatment of the
                                  Hartree--Fock--Slater (X$\alpha$)
                                  equations for the three-electron ions    421--428
              K. H. Johnson and   
               F. C. Smith, Jr.   SCF molecular-orbital studies of the
                                  sulphate ion by the scattered-wave model 429--441
                D. E. Ellis and   
                T. Parameswaran   Electronic structure of TiCl$_4$ . . . . 443--449
              T. C. Collins and   
               G. G. Wepfer and   
                   R. N. Euwema   Self-consistent relativistic
                                  orthogonalized plane-wave calculation of
                                  ZnSe . . . . . . . . . . . . . . . . . . 451--458
               A. C. Switendick   Metal hydrides --- structure and band
                                  structure  . . . . . . . . . . . . . . . 459--470
                   R. N. Euwema   Rapid convergence of crystalline energy
                                  bands by use of a plane-wave-Gaussian
                                  mixed basis set  . . . . . . . . . . . . 471--487
                 D. F. Scofield   Aluminum SCOPW energy band dependence
                                  upon the local exchange approximation    489--495
                D. G. Shankland   Fourier transformation by smooth
                                  interpolation  . . . . . . . . . . . . . 497--500
                  G. S. Painter   Application of the discrete variational
                                  method to the electronic structure of
                                  LiF  . . . . . . . . . . . . . . . . . . 501--513
Dimitrios A. Papaconstantopoulos and   
                 David J. Nagel   Band structure and Fermi surfaces of
                                  ordered intermetallic compounds TiFe,
                                  TiCo and TiNi  . . . . . . . . . . . . . 515--526
            Frank E. Harris and   
                Lalit Kumar and   
           Hendrik J. Monkhorst   ``Exact'' Hartree--Fock results for
                                  atomic hydrogen crystals . . . . . . . . 527--531
                   G. M. Stocks   Electronic states in some disordered
                                  noble metal--transition metal alloys . . 533--541
                 J. S. Faulkner   Electronic states in disordered alloys:
                                  Comparison of methods  . . . . . . . . . 543--553
             N. Bloembergen and   
                W. K. Burns and   
                     C. L. Tang   Symmetry of non-linear optical
                                  susceptibilities in absorbing media and
                                  conservation of angular momentum . . . . 555--562
            E. W. Prohofsky and   
                   R. C. Purdom   Simple quantum mechanics and complicated
                                  ultrasonic attenuation . . . . . . . . . 563--567
               Esko Blokker and   
                  Stig Flodmark   A computer program for symmetry
                                  adaptation of electronic states in
                                  crystals . . . . . . . . . . . . . . . . 569--578
                L. L. Boyle and   
              P. S. C. Matthews   On the nature of axial tensors . . . . . 579--590
               Gudmund Borelius   Internal pressure in solids  . . . . . . 591--591
                Alex Hankey and   
              H. Eugene Stanley   An alternate formulation of the static
                                  scaling hypothesis . . . . . . . . . . . 593--604
              Gulzari Malli and   
                K. M. S. Saxena   Spin-spin splitting factors for $f^6$
                                  electron configurations  . . . . . . . . 605--612
            K. M. S. Saxena and   
                  Gulzari Malli   Spin-spin splitting factors for $f^7$
                                  electron configurations  . . . . . . . . 613--618
            K. M. S. Saxena and   
                  Gulzari Malli   Spin-other-orbit and spin-orbit
                                  splitting factors for $f^6$ electron
                                  configurations . . . . . . . . . . . . . 619--630
            K. M. S. Saxena and   
                  Gulzari Malli   Spin-other-orbit splitting factors for
                                  $f^7$ electron configurations  . . . . . 631--642
               K. Jankowski and   
              Gulzari Malli and   
                J. H. Maysilles   Effect of electron correlation on the
                                  spin--spin interaction in many-electron
                                  atomic systems . . . . . . . . . . . . . 643--652
                Mario E. Foglio   Concentration dependence of the
                                  macroscopic magnetic anisotropy and of
                                  the ferrimagnetic line width in the
                                  gallium substituted europium iron garnet 653--659
                N. L. Huang Liu   Magnon dispersion relation in europium
                                  iron garnet  . . . . . . . . . . . . . . 661--665
                    D. L. Huber   Critical dynamics of the staggered
                                  magnetization in uniaxial
                                  antiferromagnets . . . . . . . . . . . . 667--671
              Charles M. Bowden   Dependence of the integrated magnetic
                                  resonance absorption on resonance
                                  frequency and crystal field
                                  perturbations for non-Kramers doublets   673--683
          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--705
               B. Laskowski and   
                  P. Van Leuven   Parametrization of the orbital mixing
                                  coefficients in the AMO method . . . . . 707--714
                      E. Weltin   Brackets to the eigenvalues of the
                                  Schrödinger equation, Part 2. Partial
                                  tridiagonalization of bandmatrices . . . 715--719
                 Frank Weinhold   Remarks on the calculation of upper and
                                  lower limits to quantum-mechanical
                                  properties . . . . . . . . . . . . . . . 721--728
          Everett G. Larson and   
                 Orville W. Day   The particle-hole component of the
                                  2-particle Green function --- its
                                  relation to the canonical particle-hole
                                  states and its $N$-representability  . . 729--744
             J. C. Stoddart and   
                N. H. March and   
                        D. Wiid   Local moments, electron correlation and
                                  density functional theory  . . . . . . . 745--762
   Norman J. Morgenstern Horing   Nondegenerate plasma modes in quantizing
                                  magnetic field . . . . . . . . . . . . . 763--763
Norman J. Morgenstern Horing and   
                 R. W. Danz and   
                  M. L. Glasser   Coupled longitudinal phonon-plasmon
                                  spectrum in quantizing magnetic field    765--769
              Bernd T. Matthias   Superconductivity in 1970  . . . . . . . 771--772
                  Edwin K. Gora   On formulas in closed form for Van Vleck
                                  expansions . . . . . . . . . . . . . . . 773--773
                  Tien Chi Chen   Evaluation techniques for quantum
                                  mechanical integrals . . . . . . . . . . 775--775
                Jack J. Bulloff   Quantum reunification of the sciences    777--786
           Per-Olov Löwdin   Introduction . . . . . . . . . . . . . . xv--xvi
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmi


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 6, Number 1, January, 1972

                  R. Locqueneux   Théorie quantique des phénom\`enes de
                                  biréfringence électrique et magnétique des
                                  molécules. (French) [Quantum theory of
                                  the phenomena of molecular electric and
                                  magnetic birefrigence] . . . . . . . . . 1--21
           M. V. Basilevsky and   
                M. M. Berenfeld   Intermolecular interactions in the
                                  region of small overlap  . . . . . . . . 23--45
               P. C. Mishra and   
                      D. K. Rai   Variable electronegativity SCF-MO
                                  calculations on the electronic structure
                                  and spectra of some substituted benzenes
                                  I. Monosubstitutions . . . . . . . . . . 47--55
               S. C. Mathur and   
                      Jai Singh   Molecular electronic structure of metal
                                  phthalocyanines  . . . . . . . . . . . . 57--81
           V. I. Cherepanov and   
            A. A. Shchetkov and   
             D. S. Farberov and   
                      A. N. Men   Group-theoretical methods for
                                  determining permitted terms of the
                                  electronic states of polyatomic
                                  molecules and complexes in MO and HL
                                  schemes of calculation. II . . . . . . . 83--91
                I. V. Abarenkov   On the complete set of functions in the
                                  Heitler--London method for two-electron
                                  problem  . . . . . . . . . . . . . . . . 93--100
                  Keith R. Roby   On the theory of electron correlation in
                                  atoms and molecules. II. General cluster
                                  expansion theory and the general
                                  correlated wave functions method . . . . 101--123
                     A. T. Amos   A change of variable for the
                                  perturbation parameter in
                                  Rayleigh--Schrödinger perturbation theory 125--130
              P. R. Certain and   
                 W. Byers Brown   Branch point singularities in the energy
                                  of the delta-function model of
                                  one-electron diatoms . . . . . . . . . . 131--142
           S. I. Vetchinkin and   
                 V. L. Bachrach   The Green's functions of the Schrödinger
                                  equation for the simplest systems  . . . 143--153
     Philippe Millié and   
        Bernard Lévy and   
                Gaston Berthier   All electron calculations of open-shell
                                  polyatomic molecules. III. Perturbation
                                  treatment of the spin polarization in
                                  vinyl and methyl radicals  . . . . . . . 155--166
                R. H. Partridge   Bond exciton model of alkenes and diene
                                  polymers . . . . . . . . . . . . . . . . 167--179
                 Robert Benesch   On the determination of radial
                                  electron--electron distribution
                                  functions  . . . . . . . . . . . . . . . 181--192
               B. Laskowski and   
                  P. Van Leuven   Theta-function overlap approximation
                                  applied to the energy of cyclic polyenes 193--196
                      Anonymous   Announcements  . . . . . . . . . . . . . 197--198
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 6, Number 2, March, 1972

                T. R. Singh and   
                J. F. Bukta and   
                    W. J. Meath   Long range interaction energies using
                                  Gaussian basis sets and a one center
                                  method . . . . . . . . . . . . . . . . . 201--209
               R. K. Moitra and   
                P. K. Mukherjee   Self consistent calculation of dynamic
                                  multipole polarizabilities and excited
                                  state wave functions of open shell ions:
                                  Li sequence  . . . . . . . . . . . . . . 211--224
            J.-M. F. Gilles and   
                   J. Philippot   Internal symmetry groups of non-rigid
                                  molecules  . . . . . . . . . . . . . . . 225--261
               A. A. Berlin and   
           G. A. Vinogradov and   
              A. A. Ovchinnikov   On the nature of paramagnetism in
                                  macromolecules with conjugated C\bondC
                                  bonds  . . . . . . . . . . . . . . . . . 263--269
              K. Razi Naqvi and   
                 W. Byers Brown   The non-crossing rule in molecular
                                  quantum mechanics  . . . . . . . . . . . 271--279
               A. B. Sannigrahi   Some remarks on the core resonance
                                  integral as used in the semi-empirical
                                  $\pi$-electron calculations  . . . . . . 281--287
                    P. L. Corio   On the representations of the rotation
                                  group  . . . . . . . . . . . . . . . . . 289--296
                Teng Ke Lin and   
              Darrell D. Ebbing   A separated-electron pair study of the
                                  electronic structure of the Li$_2$O
                                  molecule . . . . . . . . . . . . . . . . 297--311
                    L. L. Boyle   The group theoretical approach to
                                  nuclear quadrupole resonance . . . . . . 313--325
           V. A. Kuprievich and   
                  O. V. Shramko   The MC SCF theory: Method of
                                  one-electron Hamiltonian . . . . . . . . 327--336
         A. K. Bhattacharya and   
                S. Sengupta and   
                    A. Mukherji   Coupled Hartree--Fock calculation of the
                                  electric dipole hyper-polarizabilities:
                                  He sequence  . . . . . . . . . . . . . . 337--345
            Lydia S. Salmon and   
               Klaus Ruedenberg   A quadrupolar expansion for
                                  $r_{12}^{-1}$  . . . . . . . . . . . . . 347--352
           Lydia S. Salmons and   
               Klaus Ruedenberg   An expansion for four-center integrals
                                  over Slater-type orbitals  . . . . . . . 353--366
                 M. A. Robb and   
                I. G. Csizmadia   The generalized separated electron pair
                                  model. III. An application to three
                                  localization schemes for CO  . . . . . . 367--382
                Charles E. Reid   A simplified proof of a theorem about
                                  group representations  . . . . . . . . . 383--386
                R. P. Mitra and   
                   K. L. Kapoor   Effect of methyl and hydroxyl
                                  substituents on the $\pi$-electronic
                                  spectra and ionization potential of
                                  p-benzoquinone . . . . . . . . . . . . . 387--399
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 6, Number 3, May, 1972

                 R. E. Kari and   
                I. G. Csizmadia   Gaussian wave functions for CH$_3$ and
                                  NH . . . . . . . . . . . . . . . . . . . 401--406
                  P. Matzke and   
                  O. Chacon and   
                E. Sanhueza and   
                       M. Trsic   Comparison of several expansions in the
                                  calculation of static electric dipole
                                  $\pi$ polarizability of conjugated
                                  molecules by perturbation theory. The
                                  ground and the first excited singlet
                                  states . . . . . . . . . . . . . . . . . 407--412
          E. Otto Steinborn and   
               Klaus Ruedenberg   Molecular one-electron integrals over
                                  Slater-type atomic orbitals and
                                  irregular solid spherical harmonics  . . 413--438
                    Jack Simons   The use of explicitly correlated,
                                  partially antisymmetric wave functions
                                  in atomic and molecular calculations . . 439--448
               W. J. Taylor and   
                   R. D. Levine   On the validity of Hamilton--Jacobi
                                  mechanics in the mean in quantum
                                  mechanics  . . . . . . . . . . . . . . . 449--453
                A. P. Jucys and   
              J. J. Grudzinskas   The general scheme of using
                                  non-orthogonal radial orbitals in a
                                  complex electronic configuration of the
                                  atom . . . . . . . . . . . . . . . . . . 455--464
                A. P. Jucys and   
         E. P. Na\vsl\.enas and   
               P. S. \vZvirblis   The general theory of the extended
                                  method of calculation of atomic
                                  structures . . . . . . . . . . . . . . . 465--472
                I. I. Ukrainsky   Electronic structure of long cumulene
                                  chains . . . . . . . . . . . . . . . . . 473--489
            Jan Almlöf and   
          Olle Mårtensson   The valence electron density
                                  distribution of hydrogen bonded systems
                                  in the iterative extended Hückel
                                  approach. III. The pyrrole--pyridine
                                  system . . . . . . . . . . . . . . . . . 491--500
                   A. Riera and   
                    W. J. Meath   Gaussian representations of charge
                                  overlap effects in intermolecular forces 501--508
                 Walter England   One-Center Coulomb, two-center hybrid,
                                  and two-center Coulomb integrals over
                                  STP functions  . . . . . . . . . . . . . 509--518
              W. L. Clinton and   
                    L. J. Massa   The cusp condition: Constraint on the
                                  electron density matrix  . . . . . . . . 519--523
            Enrico Clementi and   
                     Anne Routh   Study of the electronic structure of
                                  molecules. XV. Comments on the molecular
                                  orbital valency state and on the
                                  molecular orbital energies . . . . . . . 525--539
                     J. Katriel   The spherical limit of H: a symmetry
                                  dilemma  . . . . . . . . . . . . . . . . 541--548
              S. G. Davison and   
                      W. K. Tan   Two-electron theory of non-interacting
                                  surface and impurity states  . . . . . . 549--554
           M. V. Basilevsky and   
                M. M. Berenfeld   SCF perturbation theory and
                                  intermolecular interactions  . . . . . . 555--574
               J. P. Daudey and   
                       S. Diner   PCILON. Perturbative configuration
                                  interaction using localized orbitals and
                                  numerical integration. I. Numerical
                                  integration techniques for the
                                  calculation of Hamiltonian matrix
                                  elements between localized orbitals  . . 575--591
                 Walter J. Deal   The long-range interaction between two
                                  hydrogen atoms . . . . . . . . . . . . . 593--596
                 Ralph H. Young   New proof of the minimum principle for
                                  excited states . . . . . . . . . . . . . 596--597
                   R. L. Hudson   Announcement . . . . . . . . . . . . . . 599--599
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 6, Number 4, July, 1972

       Hendrik J. Monkhorst and   
                Frank E. Harris   Accurate calculation of Fourier
                                  transform of two-center Slater orbital
                                  products . . . . . . . . . . . . . . . . 601--607
      Ramón Carbó   Generalized Rayleigh--Schrödinger
                                  perturbation theory  . . . . . . . . . . 609--611
             D. S. Farberov and   
                      A. N. Men   On the translation between MO and HL
                                  descriptions of co-ordination compounds  613--616
        Frank P. Billingsley II   An economic storage and processing
                                  method for two-electron integrals in
                                  LCAO--MO calculations  . . . . . . . . . 617--623
              J.-F. Labarre and   
                   C. Leibovici   Structure électronique des complexes
                                  acide-base de Lewis. I. Structure
                                  électronique et conformation moléculaire
                                  des molécules F$_3$ P$\cdot$BH$_3$ et
                                  F$_2$HP$\cdot$BH$_3$. (French)
                                  [Electronic structure of Lewis acid-base
                                  complexes. I. Electronic structure and
                                  molecular conformation of the molecules
                                  F$_3$P$\cdot$BH$_3$ and
                                  F$_2$HP$\cdot$BH$_3$]  . . . . . . . . . 625--637
                P. A. Braun and   
                   T. K. Rebane   Variational bounds for imaginary
                                  frequency polarizability and dispersion
                                  interaction constant . . . . . . . . . . 639--646
                   F. R. Burden   An extended Hartree--Fock method using
                                  corresponding orbitals: Application to
                                  lithium hydride  . . . . . . . . . . . . 647--650
          Thomas B. Garrett and   
                  Daniel Zeroka   Theoretical studies of diamagnetic
                                  properties of the hydrogen molecule ion.
                                  I. Approximate variation-perturbation
                                  calculation  . . . . . . . . . . . . . . 651--661
          Thomas B. Garrett and   
                  Daniel Zeroka   Theoretical studies of diamagnetic
                                  properties of the hydrogen molecule ion
                                  II. Effect of varying internuclear
                                  separation . . . . . . . . . . . . . . . 663--668
        James R. Rabinowitz and   
                    Robert Rein   Calculation of molecular quadrupole
                                  moments and a demonstration of the
                                  importance of overlap densities in the
                                  theory of polyatomic molecules . . . . . 669--680
                  Edwin K. Gora   On formulas in closed form for Van Vleck
                                  expansions . . . . . . . . . . . . . . . 681--700
              A. N. Petelin and   
                  A. A. Kiselev   The Renner effect in four-atomic
                                  molecules  . . . . . . . . . . . . . . . 701--716
            Eleanor W. Tung and   
             William A. Sanders   Simple perturbation and
                                  perturbation-variation treatments of the
                                  $1s \sigma_g$ and $2p \sigma_u$ states
                                  of H . . . . . . . . . . . . . . . . . . 717--723
                    L. L. Boyle   The symmetrized powers of group
                                  representations  . . . . . . . . . . . . 725--746
               S. C. Mathur and   
                      Jai Singh   Molecular orbitals of zinc
                                  phthalocyanine . . . . . . . . . . . . . 747--759
                   G. A. Gallup   The $N$-Electron Problem and Matrices
                                  Representing the Symmetric Groups  . . . 761--778
   G. Náray-Szabó   Decoupled Hartree--Fock methods. I.
                                  Calculations for atoms with
                                  orthogonalized orbitals  . . . . . . . . 779--785
               Anthony J. Duben   Examination of the semi-classical theory
                                  of circular dichroism  . . . . . . . . . 787--791
                     C. E. Reid   Intermediate Hamiltonians for the
                                  lithium atom . . . . . . . . . . . . . . 793--795
              Gunnar R. Sperber   The Computation of Density Matrix Values
                                  in Configuration Space . . . . . . . . . 795--797
                      Anonymous   Announcements  . . . . . . . . . . . . . 799--799
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 6, Number 5, September, 1972

                   Haruo Hosoya   Studies on Rydberg orbitals. IV. Basic
                                  formulas for the one-electron
                                  perturbation calculation of molecular
                                  Rydberg excited states . . . . . . . . . 801--817
                D. N. Nanda and   
               P. T. Narasimhan   Unrestricted Hartree--Fock calculations
                                  of spin densities with orthogonalized
                                  atomic orbitals: Proton and $^{13}$C
                                  hyperfine splittings in some pi
                                  hydrocarbon radicals . . . . . . . . . . 819--841
             Catalina Arnau and   
  Ramón Carbó and   
                Sigeru Huzinaga   Eigenspace manipulation in SCF theory    843--847
             I. B. Bersuker and   
             S. S. Budnikov and   
                 B. A. Leizerov   Quasi-relativistic approximation in the
                                  SCF-MO-LCAO method . . . . . . . . . . . 849--858
      W. Th. A. M. Van Der Lugt   Molecular-orbital calculations on
                                  transition metal complexes,
                                  charge-transfer spectra and the sequence
                                  of metal and ligand orbitals . . . . . . 859--880
                 Gunnar 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--898
                   G. A. Gallup   Valence-Bond Calculations and Matrix
                                  Elements Between Two Tableau Functions
                                  of Non-Orthogonal Orbitals . . . . . . . 899--910
                 M. R. Woodward   A perturbed generalized eigenvalue
                                  equation for the hydrogen molecular ion  911--917
                    L. L. Boyle   The electronic states of icosahedral
                                  molecules  . . . . . . . . . . . . . . . 919--924
                   Esko Blokker   A theory for the construction of the
                                  irreducible representations of finite
                                  groups . . . . . . . . . . . . . . . . . 925--933
    Subirnath Bhattacharyya and   
               Amiyansu Bhaumik   Theoretical calculations on
                                  $\sigma$-systems. III. Alkyl halides and
                                  alkanes  . . . . . . . . . . . . . . . . 935--948
                  M. K. Ali and   
                    W. J. Meath   A floating one centre perturbation
                                  treatment for H-like molecules . . . . . 949--966
                M. F. Guest and   
                  I. H. Hillier   Localized orbital calculations of the
                                  bonding in SO, SO$_2$F$^2$, ClO$_3$F and
                                  SOCL$_2$ . . . . . . . . . . . . . . . . 967--973
              Donald G. Truhlar   Vibrational matrix elements of the
                                  quadrupole moment functions of H$_2$,
                                  N$_2$ and CO . . . . . . . . . . . . . . 975--988
                     R. A. Sack   An alternative formalism for the method
                                  of intermediate Hamiltonians . . . . . . 989--999
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 6, Number S6, January 17--22, 1972

                    D. Beck and   
              C. Nicolaides and   
                   W. Luken and   
                 O. Sinano\uglu   CI methods for the calculation of
                                  hyperfine structures, lifetimes, and
                                  molecular potential energy surfaces  . . 1--7
             D. F. Scofield and   
                N. C. Dutta and   
                    C. M. Dutta   The correlation energy of atomic
                                  fluorine . . . . . . . . . . . . . . . . 9--17
               T. E. Walker and   
                  Hugh P. Kelly   The correlation energy difference
                                  between CH and the carbon atom . . . . . 19--24
             Jean-Paul Desclaux   Relativistic treatment of outer electron
                                  orbitals . . . . . . . . . . . . . . . . 25--41
                      B. Fricke   What can one learn with muons about
                                  atomic physics?  . . . . . . . . . . . . 43--46
             John Gruninger and   
                  Richard Bailo   Hulthén transform functions for the $2s$
                                  orbitals of atoms  . . . . . . . . . . . 47--50
              Charles W. Scherr   A simple non-exponential function for
                                  use in atomic and molecular wave
                                  functions for use in atomic and
                                  molecular wave functions . . . . . . . . 51--58
            E. Brändas and   
                   O. Goscinski   Darboux functions and power series
                                  expansions with examples from
                                  isoelectronic sequences  . . . . . . . . 59--72
                 L. J. Kijewski   Test of the $g$-matrix condition on the
                                  two-matrix satisfying the Pauli
                                  restriction  . . . . . . . . . . . . . . 73--78
            Joseph Callaway and   
                 John J. Matese   Calculational procedure for
                                  electron-atom scattering at arbitrary
                                  energies . . . . . . . . . . . . . . . . 79--85
             George V. Nazaroff   A theory of autoionization lifetimes . . 87--102
                   V. Sahni and   
                  J. B. Krieger   Results of an analytic calculation for
                                  the coherent atomic scattering factor
                                  for the ground state of the helium
                                  isoelectronic sequence . . . . . . . . . 103--109
               Paul Mcguire and   
                 David A. Micha   Coupled-channel investigation of
                                  rotationally and vibrationally inelastic
                                  collisions between He and H$_2$  . . . . 111--132
              Charles M. Bowden   Coherent state representation for
                                  fermions . . . . . . . . . . . . . . . . 133--143
              Norman M. Witriol   Canonical transformations and molecular
                                  structure calculations . . . . . . . . . 145--152
                S. Sengupta and   
                  J. Paldus and   
                   J. \vCi\vzek   Geminal Localization in the
                                  Separated-Pair Model II. Excited States
                                  of the $\Phi$-Electronic Model of
                                  Benzene  . . . . . . . . . . . . . . . . 153--169
   Jaroslav Koutecký and   
Vlasta Bona\vci\'c-Koutecký   Direct minimization of the Hartree--Fock
                                  energy for alternant open shell
                                  molecules in the PPP model . . . . . . . 171--179
            Marie M. Heaton and   
               Aaron Pipano and   
               Joyce J. Kaufman   Configuration interaction calculations
                                  on O$_3$ and O$_3$$^-$ . . . . . . . . . 181--186
         Donald D. Shillady and   
                   Carl Trindle   The shapes of three hypervalent systems
                                  of first-row atoms FH$_3$, H$_4$O, and
                                  F$_3$H . . . . . . . . . . . . . . . . . 187--200
            John W. D. Connolly   Calculation of molecular ionization
                                  potentials: Comparison of MS X$\alpha$
                                  and ESCA . . . . . . . . . . . . . . . . 201--208
                J. Bryan Danese   Methane calculations using the
                                  multiple-scattering technique with
                                  X$\alpha$ exchange . . . . . . . . . . . 209--215
             R. W. Harrison and   
                  L. C. Cusachs   Alternate method of choosing $\alpha$ in
                                  Herman--Skillman HFS program . . . . . . 217--219
       Louis Chopin Cusachs and   
            Haven Scott Aldrich   Invariant atomic orbitals by radial
                                  moment analysis of accurate molecular
                                  orbitals . . . . . . . . . . . . . . . . 221--229
           Joyce J. Kaufman and   
                 Robert Predney   Extension of INDO formalism to $d$
                                  orbitals and parameters for second-row
                                  atoms  . . . . . . . . . . . . . . . . . 231--242
              K. H. Johnson and   
                    U. Wahlgren   Determination of the electronic
                                  structures of metal complexes by the
                                  SCF--X$\alpha$ scattered-wave method . . 243--255
                    M. B. Robin   Experimental study of the Rydberg
                                  orbitals of large molecules  . . . . . . 257--266
           Donald F. Heller and   
                  Karl F. Freed   Energy dependence of nonradiative decay
                                  in polyatomic molecules  . . . . . . . . 267--277
        Mohyi-Eldin M. Abu-Zeid   Solvent dependence of pyrene monomer and
                                  excimer fluorescence quenching by heavy
                                  atoms  . . . . . . . . . . . . . . . . . 279--293
                 Shlomo Nir and   
                Steve Adams and   
                    Robert Rein   On polarizability calculations . . . . . 295--300
              Peter Lindner and   
                  John R. Sabin   Electron distribution in a short
                                  $A$-type hydrogen bond . . . . . . . . . 301--304
          R. L. Flurry, Jr. and   
                    D. L. Breen   Molecular orbital calculations on
                                  biopolymers. III. Conductivity in
                                  nucleic-acid base homopolymers . . . . . 305--310
                 J. Downing and   
                       J. Michl   Polarization directions of electronic
                                  transitions in large conjugated
                                  molecules of low symmetry  . . . . . . . 311--317
           Joyce J. Kaufman and   
                   Ellen Kerman   Quantum chemical calculations on
                                  antipsychotic drugs and narcotic agents  319--335
                 D. Perahia and   
                 B. Pullman and   
                    P. Claverie   Molecular orbital calculations on the
                                  conformation of polypeptides and
                                  proteins X. The conformational energy
                                  maps of the cysteinyl and methionyl
                                  residues . . . . . . . . . . . . . . . . 337--351
        James R. Rabinowitz and   
             T. J. Swissler and   
                    Robert Rein   Towards an interaction theory for large
                                  molecules  . . . . . . . . . . . . . . . 353--361
                 P. Lindner and   
            O. Mårtensson   Electronic structure of some odorant
                                  molecules of the benzaldehyde type . . . 363--366
                  J. M. Salhany   The influence of protons and salts on
                                  the reactivity of hemoglobin with oxygen 367--374
           Joyce J. Kaufman and   
               Albert A. Manian   Topological conformational similarities
                                  among antipsychotic drugs, narcotics and
                                  biogenic amines: a summary . . . . . . . 375--381
              E. W. Grundke and   
                   D. Henderson   Pair distribution functions for
                                  hard-sphere mixtures . . . . . . . . . . 383--385
              Sydney G. Davison   Energy bands of diatomic crystals in the
                                  many-neighbor approximation  . . . . . . 387--393
              Jerry C. Shaw and   
            J. B. Ketterson and   
               L. R. Windmiller   Phase shift inversion of Fermi surface
                                  data for some of the transition metals   395--402
               Nunzio O. Lipari   First principle energy bands and optical
                                  properties of insulating crystals  . . . 403--410
                   F. A. Matsen   Magnetism and spin-free quantum
                                  chemistry  . . . . . . . . . . . . . . . 411--417
           C. Alton Coulter and   
                Romas A. Shatas   A spectral function for an interacting
                                  electron-lattice system  . . . . . . . . 419--427
              Bernd T. Matthias   Superconductivity in 1971  . . . . . . . 429--429
                Edwin J. Callan   Analytic ground state energies of
                                  two-electron atoms . . . . . . . . . . . 431--434
               J. \vCi\vzek and   
                      J. Paldus   A direct calculation of the excitation
                                  energies of closed-shell systems using
                                  the Green function technique . . . . . . 435--438
             Nelson H. F. Beebe   A note on space spanning . . . . . . . . 439--441
                       I. Adawi   Perturbation expansion of the
                                  single-electron density matrix for the
                                  impurity problem . . . . . . . . . . . . 443--444
                    Ilyas Absar   Mutually consistent integrals for
                                  approximate SCF--LCAO--MO calculations   445--450
              J. H. Letcher and   
                   I. Absar and   
                J. R. Van Wazer   Use of localized orbitals to circumvent
                                  convergence difficulties in
                                  LCAO--MO--SCF calculations . . . . . . . 451--452
                       I. Adawi   Scattering of waves in one dimension . . 453--454
              R. L. Flurry, Jr.   Site symmetry in molecular point groups  455--458
              T. C. Collins and   
               R. N. Euwema and   
                     A. B. Kunz   A study of energy-dependent operators
                                  which simulate exchange-correlation
                                  operators  . . . . . . . . . . . . . . . 459--461
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmi


International Journal of Quantum Chemistry
Volume 7, Number 1, January, 1973

               Dirk Stigter and   
              John A. Schellman   Electrostatic representations of
                                  molecular groups . . . . . . . . . . . . 1--13
                     G. G. Hall   Gauge invariant Gaussian orbitals and
                                  the ab initio calculation of diamagnetic
                                  susceptibility for molecules . . . . . . 15--25
                   K. L. Kapoor   The site of protonation in
                                  amino-substituted pteridines . . . . . . 27--34
        Göran Karlsson and   
              Michael C. Zerner   Determination of one-centre core
                                  integrals from the average energies of
                                  atomic configurations  . . . . . . . . . 35--49
                   M. Afzal and   
                    A. A. Frost   A floating spherical Gaussian orbital
                                  model of molecular structure. XII.
                                  Analysis of energy terms affecting the
                                  geometry of the water molecule . . . . . 51--62
          G. Cha\lasi\'nski and   
                   B. Jeziorski   Exact calculation of exchange
                                  polarization energy for H ion  . . . . . 63--73
                       M. Elder   Use of Molecular Symmetry in SCF
                                  Calculations . . . . . . . . . . . . . . 75--85
                  W. G. Laidlaw   Stability conditions for the solutions
                                  of the Hartree--Fock equations. VII.
                                  Stability of some closed-shell
                                  nonalternant systems . . . . . . . . . . 87--108
              Francis Marinelli   Theorie des orbitals moléculaires:
                                  recherche d'une base STO homog\`ene pour
                                  les atomes alcalins et leur série
                                  isoélectronique. (French) [Molecular
                                  orbital theory: search for a homogeneous
                                  STO basis for the alkali atoms and their
                                  isoelectronic series]  . . . . . . . . . 109--125
         Hans-Herbert Schmidtke   Über die Topologie und Orbitalstruktur
                                  Symmetrischer Moleküle. (German) [On the
                                  topology and orbital structure of
                                  symmetric molecules] . . . . . . . . . . 127--130
                A. Norman Jette   A convenient method for evaluating two
                                  center integrals . . . . . . . . . . . . 131--132
               O. Goscinski and   
            E. Brändas and   
               B. Laskowski and   
              P. Van Leuven and   
      W. Th. A. M. Van Der Lugt   Padé approximants to physical properties
                                  via inner projections  . . . . . . . . . 133--134
                      Anonymous   Announcement . . . . . . . . . . . . . . 135--135
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii
           Per-Olov Löwdin   Obituary . . . . . . . . . . . . . . . . i--i

International Journal of Quantum Chemistry
Volume 7, Number 2, March, 1973

                   J. F. Gouyet   Le champ autocoherent non hermitien.
                                  (French) [The non-Hermitian self
                                  consistent field]  . . . . . . . . . . . 139--153
                E. Lombardi and   
                  R. Ritter and   
                      L. Jansen   Effect of many-body interactions on the
                                  stability of rare-gas halides  . . . . . 155--171
         Toshitaka Terasaka and   
                  Youko Nedachi   Equation for the screened potential  . . 173--186
                   E. L. Mehler   Product of group-function expansions for
                                  correlated wave functions  . . . . . . . 187--193
        E. Blaisten-Barojas and   
                    M. Allavena   An application of Green's functions to
                                  the study of the vibration-translation
                                  coupling of trapped oscillators in a
                                  linear chain . . . . . . . . . . . . . . 195--213
                Usha Kumari and   
                      N. K. Ray   Spin density distributions in some
                                  fluorinated radical cations  . . . . . . 215--222
           G. L. Bendazzoli and   
                   M. Dixon and   
                    P. Palmieri   One-electron properties from approximate
                                  LCAO--SCF wave functions . . . . . . . . 223--232
               Ante Graovac and   
       Hendrik J. Monkhorst and   
              Tomislav Zivkovic   Slater Orbital Molecular Integrals with
                                  Numerical Fourier Transform Methods. I.
                                  (Coplanar) Multicenter Exchange
                                  Integrals over 1s Orbitals . . . . . . . 233--251
              M. L. Ellzey, Jr.   Sequence-adapted molecular tensors:
                                  Algebraic methods and application to
                                  crystal field theory . . . . . . . . . . 253--284
             W. D. Moseley, Jr.   Integrals of quantum chemical interest
                                  in bases of Laguerre functions. I.
                                  Functions of order $2 l + 2$ . . . . . . 285--300
          Pancracio Palting and   
             William A. Sanders   Simple test of the utility of modified
                                  Hartree--Fock orbitals: The He atom  . . 301--307
             Clyde Edmiston and   
                  Peter Lindner   On the dimerization of BH$_3$ and the
                                  associated delocalization (resonance)
                                  energy . . . . . . . . . . . . . . . . . 309--318
            R. G. Carbonell and   
                   M. D. Kostin   Tunneling phenomena in three-dimensional
                                  double-well potentials . . . . . . . . . 319--332
                 E. Beretta and   
                     F. Vetrano   A double perturbation theory for
                                  molecular complexes  . . . . . . . . . . 333--344
                  B. L. Burrows   Bounds for Hartree--Fock perturbation
                                  theory . . . . . . . . . . . . . . . . . 345--355
               L. Bouscasse and   
            R. Phan-Tan-Luu and   
              E. J. Vincent and   
                 Et. J. Metzger   Technique d'optimisation de l'énergie SCF
                                  en fonction des exposants de Slater.
                                  (French) [Optimization technique for the
                                  SCF energy as a function of Slater
                                  exponents] . . . . . . . . . . . . . . . 357--364
                 Osamu Matsuoka   Molecular integrals of relativistic
                                  effects with Gaussian-type orbitals  . . 365--381
                L. L. Boyle and   
                      Z. O\.zgo   Icosahedral irreducible tensors and
                                  their applications . . . . . . . . . . . 383--404
   Syed Sajjad Zaheer Adnan and   
                    Sadhan Basu   Cotton--Mouton constant of benzene
                                  calculated by free electron wave
                                  functions  . . . . . . . . . . . . . . . 405--406
           P. Da R. Andrade and   
                        A. Holz   Molecular orbital admixture coefficient
                                  by Raman scattering  . . . . . . . . . . 407--409
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 7, Number 3, May, 1973

                Lydia S. Salmon   Convergence of the completely separated
                                  bipolar expansion of $r_{12}^{-1}$ . . . 411--424
               M. M. Mestechkin   Some developments in the spin-extended
                                  Hartree--Fock method . . . . . . . . . . 425--457
                    R. Kari and   
                B. T. Sutcliffe   Direct minimization of the energy
                                  functional in LCAO--MO calculations  . . 459--473
                Luis M. Tel and   
                 Saul Wolfe and   
              Imre G. Csizmadia   A comparative quantum chemical study of
                                  ethylcarbonium ion and
                                  hydroxymethylcarbonium ion . . . . . . . 475--490
         A. K. Bhattacharya and   
                P. K. Mukherjee   Coupled Hartree--Fock calculation of the
                                  uniform field quadrupole
                                  polarizabilities and shielding factors
                                  of S-state ions  . . . . . . . . . . . . 491--499
          Jean-Louis Calais and   
                 Gunnar Sperber   A study of the AMO method as applied to
                                  the lithium metal. I. Review, results,
                                  and discussion . . . . . . . . . . . . . 501--520
             Gunnar Sperber and   
              Jean-Louis Calais   A study of the AMO method as applied to
                                  the lithium metal. II. The first-order
                                  density matrix and the shape of the
                                  Fermi surface  . . . . . . . . . . . . . 521--536
                 Gunnar Sperber   A study of the AMO method as applied to
                                  the lithium metal. III. A method for
                                  calculating the total electronic energy
                                  of crystals in the LCAO approximation    537--546
                   S. Suhai and   
                       J. Ladik   CNDO/2 and MINDO/2 energy band
                                  structures of some homopolynucleotides   547--560
                 D. F. Scofield   A note on Löwdin orthogonalization and
                                  the square root of a positive
                                  self-adjoint matrix  . . . . . . . . . . 561--568
   G. Náray-Szabó   Decoupled Hartree--Fock methods. II.
                                  Calculation of the potential curves of
                                  diatomic molecules . . . . . . . . . . . 569--581
                   I. Mayer and   
                   J. Ladik and   
                G. Biczó   Spin projected extended Hartree--Fock
                                  equations  . . . . . . . . . . . . . . . 583--608
                 Tae-Kyu Ha and   
            Chester T. O'Konski   Properties of pyridine and pyrazine from
                                  ab initio molecular orbital wave
                                  functions  . . . . . . . . . . . . . . . 609--622
          A. Go\l\kebiewski and   
                      J. Mrozek   Modified Gaussian functions and their
                                  use in quantum chemistry. I. Integrals   623--634
          Thomas B. Garrett and   
              Daniel Zeroka and   
               Paul McGuire and   
                 David A. Micha   Errata . . . . . . . . . . . . . . . . . 635--636
                      Anonymous   Announcements  . . . . . . . . . . . . . 637--637
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 7, Number 4, July, 1973

               I. Ts. Lyast and   
              A. Ya. Biktimirov   Application of Local Energy Method to
                                  the Estimation of the Correlation in
                                  Geminals . . . . . . . . . . . . . . . . 641--646
                W. A. Seitz and   
                    D. J. Klein   Computations on Heisenberg Spin Models   647--665
                 P. Lindner and   
                  K-F. Berggren   A nearly free electron model for the
                                  dihydrides of the Alkaline-Earth metals  667--674
             G. F. Majorino and   
                      C. Rubino   On the accuracy of the many-points local
                                  procedures . . . . . . . . . . . . . . . 675--686
            Yves G. Smeyers and   
              L. Doreste-Suarez   Half-Projected and Projected
                                  Hartree--Fock Calculations for Singlet
                                  Ground States. i. four-Electron Atomic
                                  Systems  . . . . . . . . . . . . . . . . 687--698
             V. R. Saunders and   
                  I. H. Hillier   A ``Level--Shifting'' method for
                                  converging closed shell Hartree--Fock
                                  wave functions . . . . . . . . . . . . . 699--705
          Earl C. Cook, Jr. and   
                 Darrell Ebbing   Core model calculation of the electric
                                  field gradient: Projection operator
                                  formalism with application to NH$_3$ . . 707--715
              Pancracio Palting   Direct determination of pseudonatural
                                  orbitals . . . . . . . . . . . . . . . . 717--723
          Albert P. Mortola and   
               Harold Basch and   
             Jules W. Moskowitz   An Ab Initio study of the permanganate
                                  ion  . . . . . . . . . . . . . . . . . . 725--737
                  B. A. Men and   
           V. L. Cherepanov and   
                      A. N. Men   Group theoretical methods for
                                  determining permitted terms of the
                                  electronic states of complexes in
                                  crystals. III. The use of plethysm for
                                  classification of the permitted terms of
                                  impurity complexes in crystal  . . . . . 739--743
          G. Cha\lasi\'nski and   
                   B. Jeziorski   Multipole structure of exchange
                                  polarization energy for H$_2^+$ Ion  . . 745--757
        Stephen R. Langhoff and   
             Ernest R. Davidson   An Ab Initio calculation of the spin
                                  dipole-dipole parameters for methylene   759--777
                      R. Moccia   Time-dependent variational principle . . 779--783
             P. Pyykkö and   
                 E. Pajanne and   
                  Mitio Inokuti   Hydrogen-like relativistic corrections
                                  for electric and magnetic hyperfine
                                  integrals  . . . . . . . . . . . . . . . 785--806
              Donald G. Truhlar   Application of the
                                  configuration-interaction method and the
                                  random phase approximation to the Ab
                                  Initio calculation of electronic
                                  excitation energies of H$_2$O  . . . . . 807--817
           Claro T. Llaguno and   
              Shiv K. Gupta and   
            Stuart M. Rothstein   Molecular orbital studies on small
                                  molecules using H$_2^+$-type elliptical
                                  basis orbitals. Application to H$_2^+$,
                                  H$_2$, He$_2^{++}$ and H$_3^+$ . . . . . 819--834
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 7, Number 5, September, 1973

         Robert C. Morrison and   
            Darwin W. Smith and   
              Everett G. Larson   Partitioning schemes for the 2-matrix
                                  and the pair density . . . . . . . . . . 837--852
              Everett G. Larson   Representable reference density matrices
                                  induced by information theory  . . . . . 853--867
             Ermanno Gianinetti   Optimization of molecular orbitals: Easy
                                  parametrizations of little rotations
                                  suitable for functional iteration  . . . 869--876
             Walter J. Deal and   
                 Ralph H. Young   Long-range dispersion interactions
                                  involving excited atoms: The
                                  H(1s)--H(2s) interaction . . . . . . . . 877--892
     Gian Franco Tantardini and   
             Mario Raimondi and   
              Massimo Simonetta   Ab initio valence bond calculations. I.
                                  Methylene  . . . . . . . . . . . . . . . 893--903
               Ulf Wahlgren and   
            Björn Roos and   
                  Erik Forslind   A MO--SCF study of hydroxyl binding and
                                  hydroxyl diffusion in pure and
                                  fluorine-containing hydroxyapatite . . . 905--925
            Carlos F. Bunge and   
                    Annik Bunge   Symmetry eigenfunctions suitable for
                                  many-electron theories and calculations.
                                  I. Mainly atoms  . . . . . . . . . . . . 927--944
                Marc Benard and   
              André Julg   Détermination des orbitales moléculaires
                                  par minimisation directe de l'énergie de
                                  l'état fondamental et des états excités des
                                  molécules. (French) [Determination of
                                  molecular orbitals by direct
                                  minimization of the ground state and
                                  excited state energies of molecules] . . 945--950
              J. W. Johnson and   
                 R. D. Poshusta   Gaussian orbitals optimized for lower
                                  bounds of hydrogenic atoms . . . . . . . 951--958
                   A. Riera and   
               William J. Meath   Nondiagonal second order intermolecular
                                  forces for interactions involving
                                  molecules  . . . . . . . . . . . . . . . 959--970
               Hiroshi Tatewaki   Effect of the exchange integral
                                  $K_{2s2p}$ on the $2p$-orbitals of the
                                  $^1$P and $^3$P states of the beryllium
                                  isoelectronic sequence arising from the
                                  configuration $(1s)^2(2s)(2p)$ . . . . . 971--984
            L. N. Labzowsky and   
                 Yu. E. Lozovik   Conjugated molecules in strong magnetic
                                  fields . . . . . . . . . . . . . . . . . 985--989
             John E. Krizan and   
                 Brian F. Lloyd   Interactions between molecules in the
                                  neighborhood of a long linear molecule   991--998
        Stephen R. Langhoff and   
          Stephen T. Elbert and   
             Ernest R. Davidson   A configuration interaction study of the
                                  spin dipole-dipole parameters for
                                  formaldehyde and methylene . . . . . . . 999--1019
          A. Go\l\kebiewski and   
                      J. Mrozek   Modified Cartesian Gaussian functions
                                  and their use in quantum chemistry . . . 1021--1028
                   K. Kapur and   
                 K. V. Sane and   
               P. K. Srivastava   Some remarks on Linderberg's relation    1029--1031
               A. Rosengren and   
                   B. Johansson   DODS and the electron gas  . . . . . . . 1033--1035
                  Peter Lindner   Book Review: \booktitleThe quantum
                                  theory of atoms, molecules and photons.
                                  Author: John Avery. Published by:
                                  McGraw-Hill, London, 1972. Price \pounds
                                  $5\cdot50$. No. of pages: 378  . . . . . 1037--1037
               O. Goscinski and   
               Y. Öhrn and   
            A. Norman Jette and   
                E. Lombardi and   
                  R. Ritter and   
                      L. Jansen   Errata: Coupling of Equivalent Particles
                                  in a Field of Given Symmetry . . . . . . 1039--1043
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 7, Number 6, November, 1973

                William H. Fink   Projection between basis sets: A means
                                  of defining the electronic structure of
                                  functional subunits  . . . . . . . . . . 1045--1050
               F. A. Matsen and   
                     A. L. Ford   Spin-free quantum chemistry. XII. Coarse
                                  structure magnetic theory  . . . . . . . 1051--1061
               F. A. Matsen and   
                J. E. Suger and   
                   J. M. Picone   Spin-free quantum chemistry. XIII. Spin
                                  waves  . . . . . . . . . . . . . . . . . 1063--1075
               F. A. Matsen and   
             J. G. Cosgrove and   
                   J. M. Picone   Spin-free quantum chemistry. XIV. The
                                  infinite interaction range model for
                                  ferromagnetism . . . . . . . . . . . . . 1077--1090
                   Esko Blokker   A theory for the construction of the
                                  irreducible representations of finite
                                  groups. II . . . . . . . . . . . . . . . 1091--1097
                S. Ehrenson and   
                     G. D. Harp   Importance sampling in local energy
                                  calculations on H$_2$  . . . . . . . . . 1099--1116
                 B. G. Wybourne   Lie algebras in quantum chemistry:
                                  Symmetrized orbitals . . . . . . . . . . 1117--1137
            Carlos E. Soliverez   The use of irreducible operators for
                                  determining the complete set of linearly
                                  independent crystal field parameters . . 1139--1144
           Tai-Ichi Shibuya and   
              Oktay Sinano\uglu   Spin-free wave functions in
                                  many-electron perturbation theory. I.
                                  Closed-shell systems . . . . . . . . . . 1145--1158
           Tai-Ichi Shibuya and   
              Oktay Sinano\uglu   Spin-free wave functions in
                                  many-electron perturbation theory. II.
                                  Systems with one nonclosed shell . . . . 1159--1174
              Donald G. Truhlar   Ab initio Hartree--Fock calculations of
                                  electronic wave functions for the
                                  c\,$^3\Pi_u$ state of H$_2$  . . . . . . 1175--1182
           A. B. Sannigrahi and   
               S. Noor Mohammad   Selected valence electron split-shell
                                  molecular orbital calculations on the
                                  diatomic interhalogen molecules  . . . . 1183--1192
              I. Ròeggen   Applications of Padé approximants of type
                                  II in partitioning technique . . . . . . 1193--1201
               I. G. Kaplan and   
                 O. B. Rodimova   Matrix elements of general configuration
                                  of nonorthogonalized orbitals in state
                                  with definite spin . . . . . . . . . . . 1203--1220
              Jean-Louis Calais   Book Review: \booktitleAnwendung der
                                  Gruppentheorie in der Quantenmechanik.
                                  Authors: M. J. Petraschen and E. D.
                                  Trifonow. Published by: Akademie-Verlag,
                                  Berlin, 1969. No. of pages: 240  . . . . 1221--1221
                Dennis Caldwell   Book Review: \booktitleThe Jerusalem
                                  Symposia on Quantum Chemistry and
                                  Biochemistry. Edited by E. D. Bergmann
                                  and B. Pullman. Published by: The
                                  Jerusalem Academy of Sciences and
                                  Humanities. Jerusalem 1970, 1971, and
                                  1972 . . . . . . . . . . . . . . . . . . 1221--1225
                      Anonymous   Announcements  . . . . . . . . . . . . . 1227--1228
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 7, Number S7, January 21--27, 1973

                    G. Lonneaus   Opening address at the Edward U. Condon
                                  symposium  . . . . . . . . . . . . . . . 1--1
                   J. C. Slater   Introduction of E. U. Condon, Sanibel
                                  Symposium January 22, 1973 . . . . . . . 3--5
                   E. U. Condon   Reminiscences of a life in and out of
                                  quantum mechanics  . . . . . . . . . . . 7--22
                  Halis Odabasi   Some evidence about the dynamical group
                                  ${\rm SO}(4, 2)$ symmetries of the
                                  periodic table of elements . . . . . . . 23--33
              Brian G. Wybourne   The ``gruppen pest'' yesterday, today,
                                  and tomorrow . . . . . . . . . . . . . . 35--43
              Oktay Sinano\uglu   Remarks on dynamical and noncompact
                                  groups in physics and chemistry  . . . . 45--52
                      O. Novaro   Comment on the group theoretical
                                  justification of the aufbau scheme . . . 53--56
              Oktay Sinano\uglu   Recent CI methods for the calculation of
                                  pair correlations and more-electron
                                  clusters in ground-state atoms . . . . . 57--63
              Oktay Sinano\uglu   On the agreement between dipole length
                                  and dipole velocity calculated
                                  oscillator strengths . . . . . . . . . . 65--67
               S. Corvilain and   
                   G. Verhaegen   K-shell binding energies in C and O  . . 69--81
                P. S. Bagus and   
              A. J. Freeman and   
                      F. Sasaki   Correlation and multiplet hole theory of
                                  core-electron energy splittings in
                                  transition-metal ions  . . . . . . . . . 83--92
                   Y. Yafet and   
                   R. E. Watson   Configuration interaction and screening
                                  in the $s^2 p^4 d$ and $sp^6$
                                  configurations . . . . . . . . . . . . . 93--101
             John Gruninger and   
           William Clements and   
              Steven Jaworowicz   Effective principal quantum numbers and
                                  integral transform functions . . . . . . 103--109
                Edwin J. Callan   On the energies of two-electron atoms
                                  and ions . . . . . . . . . . . . . . . . 111--115
       Clarence M. Josefson and   
                  Boris Musulin   An accurate method for solution of
                                  one-electron perturbation equations  . . 117--122
                 Robert G. Parr   The scientific contributions of S. F.
                                  Boys . . . . . . . . . . . . . . . . . . 123--126
               William H. Adams   On the solution of the Schrödinger
                                  equation for H$_2$ in terms of a wave
                                  function least distorted from a product
                                  of atomic wave functions . . . . . . . . 127--133
                 Fun-Min Wu and   
              Charles L. Beckel   Theoretical determination of H$_2$
                                  ground-state spectroscopic properties    135--141
                Arnold Karo and   
              Morris Krauss and   
                 Arnold C. Wahl   Recent applications of the
                                  multiconfiguration self-consistent field
                                  method to polarizabilities, excited
                                  states, van der Waals forces, and
                                  triatomic surfaces . . . . . . . . . . . 143--159
              J. M. Norbeck and   
                   G. A. Gallup   The first-row hydrides and influences of
                                  orbital scaling on formally charged
                                  valence bond structures  . . . . . . . . 161--168
        Ralph E. Christoffersen   Ab initio calculations on large
                                  molecules using molecular fragments
                                  characterization of anthracene and
                                  phenanthrene . . . . . . . . . . . . . . 169--179
               Y. J. I'Haya and   
                   F. Matsukawa   Magneto-optical rotation in molecules.
                                  V. The Verdet constant for the oxygen
                                  molecule . . . . . . . . . . . . . . . . 181--184
               Lionel Praud and   
               Bernard Levy and   
            Philippe Millie and   
                Gaston Berthier   Ab initio second-order perturbation
                                  calculations for excited and ionized
                                  states of benzene isomers  . . . . . . . 185--191
                Giuseppe Del Re   Bond properties from a localized
                                  MO--LCAO approach  . . . . . . . . . . . 193--206
        Harry J. T. Preston and   
               Joyce J. Kaufman   Ab-initio SCF calculations on pyrrole
                                  and pyrazole . . . . . . . . . . . . . . 207--215
                Y. Ellinger and   
                       J. Serre   An application of the nonrigid molecule
                                  group theory to a problem of chemical
                                  reactivity . . . . . . . . . . . . . . . 217--221
                D. E. Ellis and   
                        A. Seth   Electron states and bonding in titanium
                                  sulfide  . . . . . . . . . . . . . . . . 223--229
       Louis Chopin Cusachs and   
            Haven Scott Aldrich   The shape of atomic orbitals . . . . . . 231--237
              H. S. Aldrich and   
                J. T. Mague and   
                  L. C. Cusachs   Conformation and bonding of five- and
                                  six-coordinate rhodium complexes from
                                  ARCANA . . . . . . . . . . . . . . . . . 239--247
           Joyce J. Kaufman and   
        Harry J. T. Preston and   
               Ellen Kerman and   
              L. Chopin Cusachs   Comparison for pyrrole and pyrazole of
                                  orbital energies and population analyses
                                  from ab-initio SCF, CNDO/2, INDO,
                                  extended Hückel, and ARCANA calculations  249--260
              Peter Lindner and   
            Yngve Öhrn and   
                  John R. Sabin   A semi-empirical investigation of the
                                  electronic structure and stability of
                                  the oxycumulenes . . . . . . . . . . . . 261--267
         Donald D. Shillady and   
                   Carl Trindle   Effects of chemical environment on the
                                  carbonyl group . . . . . . . . . . . . . 269--278
               J. B. Danese and   
              J. W. D. Connolly   Non-muffin-tin charge density
                                  corrections to
                                  multiple-scattering-X$\alpha$-method . . 279--287
                Robert A. Rouse   Conformational analysis of saturated
                                  heterocycles substituted final ozonides  289--294
        C. Giessner-Prettre and   
                     B. Pullman   Molecular orbital calculations of the
                                  long-range proton-proton coupling
                                  constants in purine and pyrimidine
                                  nucleosides  . . . . . . . . . . . . . . 295--305
             R. W. Harrison and   
                H. J. Lader and   
                 L. P. Gary and   
                  L. C. Cusachs   Semiempirical molecular orbital
                                  calculations: The ionization potentials
                                  of HgI$_2$, the orbitals of the heavier
                                  elements, and the approximation of
                                  electron repulsion integrals . . . . . . 307--310
                      J. Alster   Electric dipole moment calculations of
                                  polyatomic molecules via iterative
                                  extended Hückel wave functions  . . . . . 311--318
              Sungzong Kang and   
                   Moon-Hae Cho   Molecular orbital aspects of substituent
                                  effects II . . . . . . . . . . . . . . . 319--327
               Carl Trindle and   
               Thomas D. Bouman   Nuclear spin statistics in fluxional
                                  molecules  . . . . . . . . . . . . . . . 329--335
         Kazuyoshi Sakamoto and   
             Taisen Hayashi and   
                   Y. J. I'Haya   Core integrals of $2p \pi$-electron
                                  evaluated from Heisenberg's equation of
                                  motion . . . . . . . . . . . . . . . . . 337--345
                  K. H. Johnson   Recent applications of the
                                  SCF--X$\alpha$ scattered-wave method to
                                  complex molecules and solids . . . . . . 347--351
           Peter Weinberger and   
            Daniel D. Konowalow   A study of the ground states of N$_2$,
                                  O$_2$, and F$_2$ and their ESCA spectra
                                  by the multiple scattering X$\alpha$
                                  method . . . . . . . . . . . . . . . . . 353--367
               Joyce J. Kaufman   Proposed use of charge--density contour
                                  maps from ab initio SCF calculations to
                                  calibrate sphere sizes for the
                                  MS--X$\alpha$ method . . . . . . . . . . 369--370
                  R. P. Messmer   A calculation of the optical and X-ray
                                  photoemission transitions of
                                  K$_2$PtCl$_4$  . . . . . . . . . . . . . 371--376
               R. A. Bonham and   
              H. F. Wellenstein   Measurement of quantities related to the
                                  charge and momentum densities of atoms
                                  and molecules by use of keV electron
                                  scattering . . . . . . . . . . . . . . . 377--394
     Lawrence B. Mendelsohn and   
                Frank Biggs and   
                 Joseph B. Mann   Relativistic Hartree--Fock Compton
                                  profiles . . . . . . . . . . . . . . . . 395--407
                   S. Sheen and   
            R. Marchessault and   
              C. R. Mueller and   
                    T. Anderson   The practical inversion problem in
                                  molecular beam scattering  . . . . . . . 409--419
             Pierre C. Sabatier   Ambiguities in the construction of
                                  potentials from phase shifts . . . . . . 421--425
                   J. Brickmann   Variational calculations of eigenstates
                                  for intramolecular nuclear motions using
                                  nontensor product bases  . . . . . . . . 427--436
                   E. L. Mehler   Independent pair-potential correlated
                                  wave functions . . . . . . . . . . . . . 437--442
                 P. W. Langhoff   Separation theorem for first-order
                                  pair-correlation equations . . . . . . . 443--448
         Rodney J. Bartlett and   
             John C. Bellum and   
          Erkki J. Brändas   The treatment of correlation effects in
                                  second-order properties  . . . . . . . . 449--462
                  Paul Westhaus   Cluster expansions of canonically
                                  transformed Hamiltonians and effective
                                  interactions . . . . . . . . . . . . . . 463--477
             William L. Clinton   A density-matrix formulation of the
                                  Hartree--Fock--Bogoliubov equations for
                                  space-dependent superconductivity  . . . 479--489
                   K. D. Jordan   Use of Unrestricted Hartree--Fock wave
                                  functions in RPA calculations  . . . . . 491--504
              W. L. Clinton and   
            C. A. Frishberg and   
                L. J. Massa and   
                 P. A. Oldfield   Methods for obtaining an
                                  electron-density matrix from X-ray
                                  diffraction data . . . . . . . . . . . . 505--514
          Hiroshi Kashiwagi and   
                 Fukashi Sasaki   A Generalization of the Löwdin
                                  Orthogonalization  . . . . . . . . . . . 515--520
                 Yutze Chow and   
                      C. J. Liu   A unified analysis of some different
                                  approaches to spin-wave theory . . . . . 521--525
          Michael Schlüter   Pseudopotential charge densities of
                                  trigonal Se and Te . . . . . . . . . . . 527--532
                   J. C. Slater   Future prospects for the X$_\alpha$
                                  method . . . . . . . . . . . . . . . . . 533--544
                  G. S. Painter   Recent developments for treating
                                  non-muffin-tin potentials and charge
                                  densities in band structure and cluster
                                  calculations . . . . . . . . . . . . . . 545--549
              T. C. Collins and   
                 A. B. Kunz and   
                 J. T. Devreese   An excited state of alkali halides . . . 551--557
                   N. E. Brener   Wave-vector- and frequency-dependent
                                  dielectric functions in the
                                  Hartree--Fock--Slater approximation  . . 559--567
                  P. Stoney and   
                    N. H. March   Wavenumber dependent orbital
                                  diamagnetism of nearly free electrons    569--576
                  Sidney Golden   Time-dependent quantum statistical
                                  inequalities . . . . . . . . . . . . . . 577--584
                  Herbert Jehle   A program concerning intermolecular
                                  forces and tissue-specific cell contacts 585--596
                 K. F. Berggren   Metal-to-nonmetal transitions in
                                  expanded states of sodium  . . . . . . . 597--603
               A. W. Overhauser   Nonlocal properties of exchange and
                                  correlation potentials in band-structure
                                  calculations . . . . . . . . . . . . . . 605--605
              G. T. Surratt and   
               R. N. Euwema and   
                  D. L. Wilhite   Hartree--Fock lattice constant and bulk
                                  modulus of diamond . . . . . . . . . . . 607--611
               G. G. Wepfer and   
               R. N. Euwema and   
              G. T. Surratt and   
                  D. L. Wilhite   Electron momentum distribution in
                                  diamond  . . . . . . . . . . . . . . . . 613--618
             G. C. Fletcher and   
                    B. A. Nudel   Dependence of transition metal energy
                                  bands on Hubbard parameters  . . . . . . 619--627
                A. Claesson and   
                   W. Jones and   
                G. G. Chell and   
                    N. H. March   Many-electron and many-body force
                                  effects in the lattice dynamics of
                                  metals and semiconductors  . . . . . . . 629--652
                 Charles P. Enz   Lattice dynamics above structural phase
                                  transitions  . . . . . . . . . . . . . . 653--657
              Bernd T. Matthias   Superconductivity in 1972  . . . . . . . 659--659
                      Anonymous   Masthead . . . . . . . . . . . . . . . . i--ii


International Journal of Quantum Chemistry
Volume 8, Number 1, January, 1974

               J. P. Daudey and   
                P. Claverie and   
                  J. P. Malrieu   Perturbative ab initio calculations of
                                  intermolecular energies. I. Method . . . 1--15
               J. P. Daudey and   
              J. P. Malrieu and   
                   Olivia Rojas   Perturbative ab initio calculations of
                                  intermolecular energies. II. The
                                  He\dottedbondHe problem  . . . . . . . . 17--28
                   J. P. Daudey   Perturbative ab initio calculations of
                                  intermolecular energies. III. The water
                                  dimer  . . . . . . . . . . . . . . . . . 29--43
           M. M. Mestechkin and   
                   G. E. Whyman   Matrix formulation of the generalized
                                  Hartree--Fock methods  . . . . . . . . . 45--60
        Stephen R. Langhoff and   
             Ernest R. Davidson   Configuration interaction calculations
                                  on the nitrogen molecule . . . . . . . . 61--72
                A. Damommio and   
                       M. Synek   Accurate analytical self-consistent
                                  field wave functions for Tm$^{2+}$ and
                                  Tm$^{3+}$  . . . . . . . . . . . . . . . 73--78
               S. C. Mathur and   
                      Jai Singh   More on molecular electronic structure
                                  of metal phthalocyanines . . . . . . . . 79--82
             Ernest R. Davidson   Matrix elements for spin-adapted
                                  configurations . . . . . . . . . . . . . 83--89
                  Daniel Zeroka   Variation of the polarizability of the
                                  hydrogen molecule ion and the hydrogen
                                  molecule with internuclear separation    91--95
                   A. Gupta and   
         A. K. Bhattacharya and   
                P. K. Mukherjee   Coupled Hartree Fock calculation of
                                  static dipole polarizabilities and
                                  shielding factors of open shell systems  97--105
            A. I. Dement'ev and   
             N. F. Stepanov and   
                  S. S. Yarovoi   Convergence problems in the solution of
                                  SCF equations  . . . . . . . . . . . . . 107--117
                  M. K. Ali and   
               William J. Meath   Floating one-center perturbation
                                  treatments for H-like molecules based on
                                  screened hydrogen atom or molecular puff
                                  unperturbed problems . . . . . . . . . . 119--136
            Delano P. Chong and   
           William R. Scott and   
                Chee P. Yue and   
           Pearl S. C. Wang and   
        Margaret L. Benston and   
               William E. Palke   Application of the distinguishable
                                  electron method  . . . . . . . . . . . . 137--150
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 8, Number 2, March, 1974

                L. L. Boyle and   
           C. E. Schäuffer   Alternative equivalent icosahedral
                                  irreducible tensors  . . . . . . . . . . 153--161
           E. M. Ledovskaya and   
                M. I. Petrashen   Symmetry in the Heitler-London method.
                                  I. The connection of the molecular point
                                  group with its electron permutation
                                  group in the Heitler-London method . . . 163--169
           E. M. Ledovskaya and   
                M. I. Petrashen   Symmetry in the Heitler-London method.
                                  II. The determination of the allowed
                                  molecular multiplets . . . . . . . . . . 171--177
             P. Th. Van Duijnen   Molecular integrals over generalized
                                  Gaussian basis sets  . . . . . . . . . . 179--191
               Claude Leibovici   Structure de l'ion fluoronium FH et
                                  chemin de la protonation du fluorure
                                  d'hydrog\`ene. (French) [Structure of
                                  the fluoronium ion FH and the
                                  protonation path of hydrogen fluoride]   193--200
                    J. Delhalle   On the need of precision in the
                                  calculation of the LCAO density matrix
                                  of polymers  . . . . . . . . . . . . . . 201--208
                 A. D. Bandrauk   Integral transform functions and
                                  separable potentials . . . . . . . . . . 209--221
                D. J. Klein and   
                    A. A. Cantu   Symmetry adaptation and the relation
                                  between the spin-free and space-spin
                                  formulations of electronic structure . . 223--233
                    D. J. Klein   Comments on kets not strongly symmetry
                                  adapted  . . . . . . . . . . . . . . . . 235--245
             Debashis Mukherjee   A comparative calculation on excited
                                  state energies of some conjugated
                                  hydrocarbons . . . . . . . . . . . . . . 247--253
                 R. J. Boyd and   
                     J. Katriel   The Coulomb hole in the 2$^3$ S state of
                                  the helium isoelectronic sequence  . . . 255--261
                 Patrick Coffey   Potential energy integrals in
                                  semiempirical MO methods . . . . . . . . 263--266
                   G. A. Gallup   Symmetries of $n$-electron wave
                                  functions under various spatial groups   267--291
                      R. Moccia   Static and dynamic first- and
                                  second-order properties by variational
                                  wave functions . . . . . . . . . . . . . 293--314
                      Anonymous   Announcement . . . . . . . . . . . . . . 315--316
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 8, Number 3, May, 1974

         Felicia A. Corsaro and   
Françoise R. Solenberger and   
              Hendrik F. Hameka   A variational perturbation treatment of
                                  the hydrogen molecular ion using the
                                  green function method on the united atom 319--333
                E. Lombardi and   
                  L. Pirola and   
               G. Tarantini and   
                  L. Jansen and   
                      R. Ritter   Validity of the three-center,
                                  four-electron model for stability of
                                  rare gas halides on the basis of
                                  exchange perturbation theory . . . . . . 335--345
              E. König and   
                      S. Kremer   Irreducible tensor operator methods in
                                  intermediate-field coupling  . . . . . . 347--362
                       I. Mayer   Spin projected EHF method: Calculations
                                  for a four-electron model system . . . . 363--372
              Rosa Caballol and   
      Ramóan Gallifa and   
             Josep M. Riera and   
    Ramóan Carbóa   Generalized Open Shell SCF Theory  . . . 373--394
           Juhani Von Boehm and   
                  Peter Krusius   The self-consistent symmetrized OPW
                                  method with an application to
                                  crystalline selenium . . . . . . . . . . 395--422
    Ramóan Carbóa   Eigenspace manipulation in SCF theory:
                                  General formalism  . . . . . . . . . . . 423--426
                 A. I. Kiss and   
                      A. Martin   Molecules-in-molecules calculations with
                                  fixed resonance integrals  . . . . . . . 427--433
            Herbert A. Pohl and   
               Donald R. Fowler   An improved Hellmann-type
                                  pseudopotential for atoms and molecules  435--450
                D. N. Nanda and   
               P. T. Narasimhan   Approximate valence-shell electron
                                  unrestricted Hartree--Fock calculations
                                  with orthogonalized atomic orbitals:
                                  Proton hyperfine splittings in benzyl
                                  and related radicals . . . . . . . . . . 451--465
           M. V. Basilevsky and   
                M. M. Berenfeld   Interaction of two H$_2$ molecules:
                                  Comparative study of various
                                  perturbation procedures  . . . . . . . . 467--489
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 8, Number 4, May, 1974

                C. Laughlin and   
             M. R. Woodward and   
                     A. T. Amos   Brillouin--Wigner perturbation theory
                                  and the generalized eigenvalue equation  491--498
                C. Aslangul and   
             R. Constanciel and   
                  R. Daudel and   
                 L. Esnault and   
            E. V. Ludeña   The loge theory as a starting point for
                                  variational calculations. I. General
                                  formalism  . . . . . . . . . . . . . . . 499--522
                      T. K. Lim   Waller--Hartree spin-free method . . . . 523--537
                      T. K. Lim   SCF equations for pure spin states with
                                  many-particle interactions . . . . . . . 539--546
             G. M. Loubriel and   
                   R. G. Selsby   A technique for orbital exponent
                                  optimization in ab initio HF SCF LCAO MO
                                  calculations . . . . . . . . . . . . . . 547--557
                 J. Katriel and   
                      E. Domany   A study of the symmetry dilemma:
                                  Second-order transitions . . . . . . . . 559--564
                    K. Sundaram   Nonbonded interactions in membrane
                                  active cyclic biopolymers. I.
                                  Valinomycin--potassium ion complex . . . 565--583
                W. Witschel and   
                  B. Grosswendt   Oscillator and hydrogenic matrix
                                  elements by operator algebra . . . . . . 585--604
                 Fukashi Sasaki   Matrix Elements in Configuration
                                  Interaction Calculations . . . . . . . . 605--617
                      D. Garton   Gradient of the general energy
                                  expression . . . . . . . . . . . . . . . 619--621
                William Stenger   Intermediate problems for eigenvalues    623--625
            D. Létoquart   Simplification of Kronecker products for
                                  the representations of point groups
                                  having only one $n$-fold axis with $n
                                  \geq 3$  . . . . . . . . . . . . . . . . 627--632
                      Anonymous   Announcement . . . . . . . . . . . . . . 633--633
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 8, Number 5, September, 1974

           Robert L. Matcha and   
                 Mac B. Milleur   Unified treatment of two-electron
                                  integrals. II. One-center, electron
                                  repulsion, spin-spin and spin-orbit
                                  integrals containing r$_{ij}$  . . . . . 635--642
                 Milan Randi\'c   Hybridization by the maximum overlap
                                  method . . . . . . . . . . . . . . . . . 643--676
               J. D. Pulfer and   
                M. A. Whitehead   Hammerstein integral equivalent of
                                  Riccati's equation . . . . . . . . . . . 677--692
               J. D. Pulfer and   
                M. A. Whitehead   The Hammerstein integral equation: a
                                  general technique for constructing a
                                  rapidly convergent Padé-type
                                  approximation to the logarithmic
                                  derivative . . . . . . . . . . . . . . . 693--706
         Charles F. Jackels and   
             Ernest R. Davidson   Equivalence-restricted open-shell SCF
                                  theory . . . . . . . . . . . . . . . . . 707--714
            P. E. S. Wormer and   
              A. Van der Avoird   Transformation properties of
                                  many-electron wave functions with
                                  special attention to the relation
                                  between pair-correlated DODS and
                                  configuration interaction  . . . . . . . 715--732
            Yves G. Smeyers and   
              G. Delgado-Barrio   Half-projected and projected
                                  Hartree--Fock calculations for singlet
                                  ground states. II. Lithium hydride . . . 733--743
                  R. V. Emanuel   An investigation into the use of
                                  expansion methods in the calculation of
                                  chemical shifts and diamagnetic
                                  susceptibilities . . . . . . . . . . . . 745--754
             Takashi Kagawa and   
                 Tomokazu Murai   Electron correlation study for
                                  two-electron atoms by a simple
                                  correlated wave function . . . . . . . . 755--764
              Susumu Narita and   
                   Y. J. I'haya   Dual-basis orthonormality-constrained
                                  variation method . . . . . . . . . . . . 765--775
                 Patrick Coffey   Virtual orbital transformation prior to
                                  configuration interaction with localized
                                  orbitals . . . . . . . . . . . . . . . . 777--782
                   M. Hackmeyer   A general ab initio molecular
                                  multi-configuration self-consistent
                                  field algorithm  . . . . . . . . . . . . 783--788
   E. Nòrby Svendsen and   
              Hendrik F. Hameka   Calculation of the magneto--optical
                                  activity of the hydrogen molecule  . . . 789--797
                J. Hendekovi\'c   Method of complex molecular orbitals . . 799--816
             Robert S. Mulliken   Molecular orbitals of nitrogen at small
                                  internuclear distances . . . . . . . . . 817--821
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 8, Number 6, November, 1974

            C. R. Guerillot and   
                  R. Lissillour   Electronic correlation studies. II.
                                  Self-correlated field method.
                                  Application to ground state and first
                                  $^1$P, $^3$P excited states of
                                  two-electron atomic systems  . . . . . . 825--838
                A. P. Jucys and   
                V. M. Lazauskas   Extended Hartree--Fock self-consistent
                                  field with some results for
                                  berylliumlike atomic systems . . . . . . 839--855
          Stephen T. Elbert and   
             Ernest R. Davidson   Ab initio calculations on urea . . . . . 857--892
                       I. Mayer   Spin-Projected extended Hartree--Fock
                                  equations. II. Odd-electron systems  . . 893--899
             Jan Linderberg and   
                  Domingo Prato   Dynamic Polarizability of Helium: a
                                  Random Phase Approximation Calculation   901--913
                Jan Almlöf   Ab initio calculations on porphin  . . . 915--924
             Jan Linderberg and   
                  Lloyd Seamans   Matrix elements in all valence electron
                                  models . . . . . . . . . . . . . . . . . 925--940
           G. L. Bendazzoli and   
                    P. Palmieri   Spin-orbit interaction in polyatomic
                                  molecules: Ab initio computations with
                                  Gaussian orbitals  . . . . . . . . . . . 941--950
        J. \vCí\vzek and   
                  J. Paldus and   
                     I. Huba\vc   Correlation effects in the low--lying
                                  excited states of the PPP models of
                                  alternant hydrocarbons. I. Qualitative
                                  rules for the effect of limited
                                  configuration interaction  . . . . . . . 951--970
             Barbara E. Ley and   
                Tony Thorpe and   
            Stuart M. Rothstein   Error analysis of variationally
                                  optimized upper- and lower-bound wave
                                  functions for H  . . . . . . . . . . . . 971--980
                 Kiyoshi Tanaka   Basis dependence of wave functions of
                                  the ground state and low-lying excited
                                  states of planar formaldehyde  . . . . . 981--993
                      Anonymous   Book Reviews . . . . . . . . . . . . . . 995--995
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 8, Number S1, January 17--19, 1974

Executive Vice President Gunnar Wijkman   Welcoming remarks  . . . . . . . . . . . 1--1
                Harry H. Sisler   Remarks of welcome . . . . . . . . . . . 3--4
             János Ladik   All valence electron band structures of
                                  simple periodic protein models . . . . . 5--11
                 Donald B. Boyd   Structural and spectral properties of
                                  the disulfide linkage in proteins and
                                  other molecules  . . . . . . . . . . . . 13--19
              G. N. J. Port and   
                     A. Pullman   Quantum-mechanical studies of
                                  environmental effects on biomolecules.
                                  III. Ab initio model studies of the
                                  hydration of peptides and proteins . . . 21--32
                Alberte Pullman   Ab initio studies on the binding of
                                  Na$^+$ and K$^+$ to the fundamental
                                  components of depsipeptides  . . . . . . 33--42
             John Cornelius and   
                  John R. Sabin   A CNDO estimate of the relative
                                  affinities of taurine and isethionic
                                  acid for alkali metal ions . . . . . . . 43--48
                 N. Colin Baird   Simulation of hydrogen bonding in
                                  biological systems: Ab initio
                                  calculations for NH$_3$\bondNH$_3$ and
                                  NH$_3$\bondNH$_4^+$  . . . . . . . . . . 49--54
           Haven S. Aldrich and   
          L. Chopin Cusachs and   
                     L. P. Gary   Hydrogen bonding in mixed dimer systems
                                  with water . . . . . . . . . . . . . . . 55--64
             János Ladik   The energy band structure and conduction
                                  properties of DNA  . . . . . . . . . . . 65--69
               John T. Egan and   
         Thomas J. Swissler and   
                    Robert Rein   Some improvements in DNA interaction
                                  calculations . . . . . . . . . . . . . . 71--79
               M. Sundaralingam   Evolution of conformational principles
                                  in nucleic acids . . . . . . . . . . . . 81--91
                 B. Pullman and   
                 H. Berthod and   
                P. H. Courriere   The exploration of the conformational
                                  properties of biological phenethylamines
                                  by molecular orbital techniques  . . . . 93--108
                  Sungzong Kang   Conformation and electronic structures
                                  of pilocarpine, a muscarinic agonist . . 109--117
               Joyce J. Kaufman   Discussion remarks on a possible
                                  commonality in the etiology of chemical
                                  carcinogenesis and allergy . . . . . . . 119--122
             William C. Herndon   Quantum theory of aromatic hydrocarbon
                                  carcinogenesis . . . . . . . . . . . . . 123--134
                W. Grant Cooper   Theory of mutations. I. Wave mechanical
                                  model for replication independent
                                  mutations  . . . . . . . . . . . . . . . 135--148
               M. F. Murphy and   
             V. B. Haarstad and   
                     F. B. Hahn   Molecular orbital studies of the mast
                                  cell zinc-histamine storage complex  . . 149--157
          Carl Lynn Johnson and   
               Jack Peter Green   Molecular orbital studies on tryptamines
                                  active on the LSD receptor of the rat
                                  fundus strip . . . . . . . . . . . . . . 159--167
          Yoshiya Shinagawa and   
               Yasuko Shinagawa   Hückel MO studies on diuretics and
                                  carbonic anhydrase inhibitors  . . . . . 169--178
         Gerald M. Maggiora and   
              Ludwik J. Weimann   Electronic structure of porphyrins. III.
                                  All-valence-electron SCF--MO--CI
                                  calculations of the excited singlet
                                  states of dianion and free base reduced
                                  porphins . . . . . . . . . . . . . . . . 179--195
               Joyce J. Kaufman   A suggested procedure to improve the
                                  description of lone pairs in the PCILO
                                  or more general ab initio perturbative
                                  configuration interaction schemes based
                                  on localized orbitals  . . . . . . . . . 197--199
               R. H. Davies and   
              R. D. Bagnall and   
                 W. G. M. Jones   A quantitative interpretation of phase
                                  effects in anaesthesia . . . . . . . . . 201--212
                  F. David Peat   The emergence of structure and
                                  organization from physical systems . . . 213--219
                Sorin Comorosan   The measurement problem in biology . . . 221--228
                   Robert Rosen   The role of quantum theory in biology    229--232
          Marcus C. Goodall and   
          William O. Romine and   
              Ronald J. Bradley   Ion channels and neurotransmitters . . . 233--243
                 Sydney J. Webb   Nutrition and in vivo rotational motion:
                                  A microwave study  . . . . . . . . . . . 245--251
               C. F. Walter and   
         H. M. Eberspaecher and   
                   J. P. Hughes   An on-line method for the collection of
                                  continuous data for enzyme-catalyzed
                                  reactions  . . . . . . . . . . . . . . . 253--258
           Joyce J. Kaufman and   
                   Ellen Kerman   The structure of psychotropic drugs
                                  (including theoretical prediction of a
                                  new class of effective neuroleptics) . . 259--287
           Joyce J. Kaufman and   
               Ellen Kerman and   
                Walter S. Koski   Quantum chemical, other theoretical and
                                  physicochemical studies on narcotics and
                                  narcotic antagonists to understand their
                                  mechanism of action  . . . . . . . . . . 289--313
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmi

International Journal of Quantum Chemistry
Volume 8, Number S8, January 20--26, 1974

                 Gunnar Lonaeus   Opening address  . . . . . . . . . . . . 1--1
                Robert A. Bryan   Welcoming remarks  . . . . . . . . . . . 3--3
       Charlotte Froese Fischer   A multiconfiguration Hartree--Fock
                                  approach to atomic structure
                                  calculations . . . . . . . . . . . . . . 5--15
             Donald R. Beck and   
        Cleanthis A. Nicolaides   The effect of electron correlation on
                                  atomic properties  . . . . . . . . . . . 17--28
                Edwin J. Callan   On the ground state energies of
                                  first-row atoms and ions . . . . . . . . 29--36
              P. Csavinszky and   
                       R. Hucek   First-principles pseudo potential
                                  calculation for obtaining the $(ns)$
                                  energy levels of the K atom  . . . . . . 37--47
          Everett G. Larson and   
                Andreas F. Hall   Concepts useful in the graphical
                                  representation of the Coulomb hole:
                                  Application to the description of the
                                  ground state of the four-electron boron
                                  ion B$^+$  . . . . . . . . . . . . . . . 49--57
               Hans Kleinpoppen   Spin, polarization, and coherence
                                  effects in electron atom collision
                                  processes  . . . . . . . . . . . . . . . 59--72
               J. H. Henkel and   
                     C. A. Uzes   Level-dependent new Tamm--Dancoff
                                  calculations . . . . . . . . . . . . . . 73--79
                   J. C. Slater   Recent improvements in the muffin-tin
                                  method . . . . . . . . . . . . . . . . . 81--88
             Arthur R. Williams   Multiple scattering theory beyond the
                                  muffin-tin approximation . . . . . . . . 89--108
                 L. Scheire and   
                   P. Phariseau   On the electronic structure of
                                  spheroidal molecules . . . . . . . . . . 109--116
                  Jerry L. Ivey   Local density exchange approximations
                                  versus Hartree--Fock for ground-state
                                  calculations . . . . . . . . . . . . . . 117--122
                Harel Weinstein   On the possible use of analytic
                                  potentials in the scattered-wave method  123--125
            A. Rosén and   
                    J. T. Waber   Relativistic crystal-field radial
                                  integrals for rare-earth ions  . . . . . 127--136
             Helge Johansen and   
                Björn Roos   Ab initio calculation of the electronic
                                  structure and geometry of Ni(CH$_3$)$_2$ 137--143
               Sven Larsson and   
      Eeva-Kaarina Viinikka and   
      Manoel L. De Siqueira and   
            John W. D. Connolly   The electronic structure of octahedral
                                  transition metal halides as calculated
                                  by the multiple scattering method  . . . 145--160
          Albert P. Mortola and   
         Jules W. Moskowitz and   
              Notker Rösch   Application of the multiple scattering
                                  X$\alpha$ method to the
                                  dirheniumoctachloride anion
                                  Re$_2$Cl$_8$$^{2-}$  . . . . . . . . . . 161--167
                 A. Pullman and   
               A. M. Armbruster   An ab initio study of the hydration and
                                  ammoniation of ammonium ions . . . . . . 169--176
         Germund Höjer and   
                   Jaime Keller   A short note on the possible
                                  stabilization of the local water
                                  structure in the liquid due to an oxygen
                                  or a nitrogen molecule . . . . . . . . . 177--178
              Kenneth J. Miller   Partitioning of molecular systems and
                                  subsystem replacement by single-centered
                                  perturbations: I. A partitioning theorem
                                  and the pseudo substituent technique . . 179--186
   Douglas Franklyn Sherman and   
             Daniel Dilella and   
              Kenneth J. Miller   Partitioning of molecular systems and
                                  subsystem replacement by single-centered
                                  perturbations: II. Applications of the
                                  pseudo substituent technique within
                                  Hückel molecular orbital theory . . . . . 187--199
                Robert A. Rouse   Conformational analysis of saturated
                                  heterocycles ab initio studies of
                                  ethylene ozonides  . . . . . . . . . . . 201--207
          Sandra Z. Engelke and   
              Charles L. Beckel   Extended Hückel $\beta$ parameters
                                  applied to diatomic molecules  . . . . . 209--217
                Elise Kochanski   Description of the dispersion term
                                  between two molecules and two atoms from
                                  an ab initio perturbative procedure:
                                  H$_2$ $+$ H$_2$ and Ne $+$ Ne  . . . . . 219--227
             John C. Bellum and   
                 David A. Micha   A study of single-electron and total
                                  energies for some pairs of noble gas
                                  atoms  . . . . . . . . . . . . . . . . . 229--240
                      W. Ko\los   Long- and intermediate-range interaction
                                  between two ground state hydrogen atoms  241--252
          Michael J. Redmon and   
                 David A. Micha   Interaction potentials and dynamics for
                                  Li $+$ F collisions  . . . . . . . . . . 253--262
                 David A. Micha   Recent developments in the theory of
                                  reactive molecular collisions  . . . . . 263--269
         Rodney J. Bartlett and   
                David M. Silver   Correlation energy in LiH, BH, and HF
                                  with many-body perturbation theory using
                                  Slater-type atomic orbitals  . . . . . . 271--276
              Colin Thomson and   
            Douglas A. Brotchie   An ab initio study of the electronic
                                  structure and isotropic hyperfine
                                  coupling constants of HCO, FCO, and HBF
                                  using different Gaussian basis sets  . . 277--284
                M. Raimondi and   
           G. F. Tantardini and   
                   M. Simonetta   Ab initio valence bond treatment of
                                  simple molecules . . . . . . . . . . . . 285--291
                  J. Paldus and   
               J. \vCi\vzek and   
                     I. Huba\vC   Correlation effects in the low-lying
                                  excited states of the PPP models of
                                  alternant hydrocarbons. II. State
                                  correlation diagrams . . . . . . . . . . 293--303
              Jian-Min Yuan and   
                  John C. Light   Direct calculation of the electron
                                  density via the Milne equation . . . . . 305--311
                  F. David Peat   Suggested applications of the density
                                  matrix . . . . . . . . . . . . . . . . . 313--321
                   Ren Imai and   
             Tsung-Tai Chen and   
                    Jack Simons   Direct calculation of density matrices:
                                  Natural orbitals and occupation numbers
                                  of model conjugated molecules  . . . . . 323--333
                  C. George and   
                   I. Prigogine   Quantum mechanics of dissipative systems
                                  and noncanonical formalism . . . . . . . 335--346
                 P. W. Langhoff   Stieltjes-integral approximations to
                                  elementary dispersion relations  . . . . 347--361
                     R. Ahlberg   Dispersion coefficients and
                                  frequency-dependent polarizabilities . . 363--377
                   F. A. Matsen   The unitary group formulation of the
                                  $N$-particle problem . . . . . . . . . . 379--388
          Edmond Weislinger and   
                Gabriel Olivier   The classical and quantum mechanical
                                  virial theorem . . . . . . . . . . . . . 389--401
              M. A. Pokrant and   
              A. A. Broyles and   
                 R. L. Coldwell   Nonzero temperature variational
                                  principle  . . . . . . . . . . . . . . . 403--412
                Geoffrey Hunter   Conditional probability amplitude
                                  analysis of coupled harmonic oscillators 413--420
                 D. F. Scofield   Approximate self-consistent Green's
                                  functions for solids . . . . . . . . . . 421--436
              T. C. Collins and   
                     A. B. Kunz   Excitation Hamiltonian of electronic
                                  systems using $\hat{O}\hat{A}\hat{O}$    437--445
            Jens Oddershede and   
                Lalit Kumar and   
           Hendrik J. Monkhorst   On the Hartree--Fock limit for metallic
                                  hydrogen with plane wave basis . . . . . 447--450
                 Michael Boring   Computed energy gap in krypton . . . . . 451--455
            Lothar Fritsche and   
            Mohammad Rafat-Mehr   Band structure calculation for realistic
                                  (non-muffin-tin) potentials based on the
                                  rigorous cellular method . . . . . . . . 457--463
              Roy C. Chaney and   
                Franklin Dorman   Application of the method of tight
                                  binding for determining the excited
                                  bands of sodium and potassium  . . . . . 465--472
                 D. D. Koelling   On the efficient solution of the
                                  relativistic APW secular equation for
                                  both eigenvalues and eigenvectors  . . . 473--481
             Wolfgang Brunn and   
            Lothar Fritsche and   
                  Klaus Hermann   Calculation of the adsorption energy of
                                  hydrogen on CR and Mo (001) surfaces by
                                  the MS X$_\alpha$ method . . . . . . . . 483--490
            Morrel H. Cohen and   
              John A. Hertz and   
               Paul M. Horn and   
             Vinod K. S. Shante   The metal-ferroelectric transition in
                                  TTF--TCNQ  . . . . . . . . . . . . . . . 491--498
              Bernd T. Matthias   Superconductivity in 1973  . . . . . . . 499--500
             Orville W. Day and   
            Darwin W. Smith and   
                  Claude Garrod   A generalization of the Hartree--Fock
                                  one-particle potential . . . . . . . . . 501--509
            Darwin W. Smith and   
                 Orville W. Day   Natural transition orbitals and Rowe's
                                  equations of motion  . . . . . . . . . . 511--513
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmi


International Journal of Quantum Chemistry
Volume 9, Number 1, January, 1975

                   A. Gupta and   
                  H. P. Roy and   
                P. K. Mukherjee   Coupled Hartree--Fock calculation of
                                  static and shielding factors for open
                                  shell atomic systems . . . . . . . . . . 1--8
   G. Náray-Szabó   All-pair wave function and reduced
                                  variational equation for electronic
                                  systems  . . . . . . . . . . . . . . . . 9--21
           P. E. H. Minchin and   
                 B. G. Wybourne   Effective operators and the
                                  $Z$-expansion method . . . . . . . . . . 23--34
                M. A. Kamel and   
                L. N. Labzowsky   Density matrix expansions and their
                                  application in the theory of the
                                  many-electron systems  . . . . . . . . . 35--46
                 Ralph H. Young   Divergence of the R$^{-1}$ expansion for
                                  the second-order H--H interaction  . . . 47--50
              Tosinobu Anno and   
                Hirohide Teruya   Some remarks on the semiempirical
                                  one-center electron repulsion integrals  51--65
            David M. Bishop and   
           Barbara E. Schneider   A new integral transform basis function  67--74
                  H. P. Roy and   
                   A. Gupta and   
                P. K. Mukherjee   Frequency-dependent polarizability of
                                  open-shell atomic systems  . . . . . . . 75--81
                   R. G. Selsby   Variable $\zeta$ calculation for
                                  self-consistent screening parameters in
                                  ab initio molecular theory . . . . . . . 83--102
         Erkki Brändas and   
        Michael Hehenberger and   
             Harold V. McIntosh   Dispersion Relations and Spectral
                                  Densities  . . . . . . . . . . . . . . . 103--117
                M. Berrondo and   
                    D. H. Rojas   Potential surface crossings for diatomic
                                  molecules  . . . . . . . . . . . . . . . 119--131
                      W. Ko\los   Long- and intermediate-range interaction
                                  between hydrogen atoms in the
                                  B\,$^1\Sigma$ state  . . . . . . . . . . 133--142
                P. S. Bagus and   
                  B. I. Bennett   Singlet--triplet splittings as obtained
                                  from the X $\alpha$-scattered wave
                                  method: A theoretical analysis . . . . . 143--148
              James S. Sims and   
            Stanley A. Hagstrom   Combined CI--HY studies of atomic
                                  states. II. Compact wave functions for
                                  the be ground state  . . . . . . . . . . 149--156
               F. A. Matsen and   
               J. M. Picone and   
                  T. L. Welsher   Spin-free quantum chemistry. XV
                                  Spin-only neutron diffraction  . . . . . 157--169
               F. A. Matsen and   
                  T. L. Welsher   Spin-free quantum chemistry. XVI. Spin
                                  correlation  . . . . . . . . . . . . . . 171--188
            Charles E. Reid and   
          Erkki J. Brändas   Integrals of harmonic oscillator
                                  eigenfunctions over powers of $x$  . . . 189--191
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 9, Number 2, March, 1975

  Ramón Carbó and   
                  Miguel Martin   Electrostatic molecular potentials:
                                  Mulliken approximation . . . . . . . . . 193--214
              P. Csavinszky and   
                       R. Hucek   A first-principle pseudopotential
                                  calculation of the ($ns$) energy levels
                                  of the K atom. II  . . . . . . . . . . . 215--227
              J. S. Binkley and   
                    J. A. Pople   Mòller--Plesset theory for atomic ground
                                  state energies . . . . . . . . . . . . . 229--236
                Geoffrey Hunter   Conditional probability amplitudes in
                                  wave mechanics . . . . . . . . . . . . . 237--242
               Ante Graovac and   
       Hendrik J. Monkhorst and   
                  M. L. Glasser   Computation of Fourier transform
                                  quantities in Hartree--Fock calculations
                                  for simple crystals  . . . . . . . . . . 243--259
                 A. I. Kiss and   
                  F. Joó   Theoretical investigation of the
                                  $\pi$-electronic structure and spectra
                                  of protonated aromatic carbonyl
                                  compounds  . . . . . . . . . . . . . . . 261--271
       Charlotte Froese Fischer   A correlation study of Li ground state
                                  by the MCHF procedure  . . . . . . . . . 273--285
              Yasuyo Horino and   
               Hiroshi Tatewaki   The electronic structure of the excited
                                  states for B, C$^+$, and C arising from
                                  the configuration $1s^2 2s 2p^n$ --- the
                                  effect of removal of the ``equivalence''
                                  restriction  . . . . . . . . . . . . . . 287--299
               W. R. Fimple and   
                    S. P. White   A finite-difference solution of the
                                  Hartree--Fock equations for diatomic
                                  molecules  . . . . . . . . . . . . . . . 301--324
            Bryan J. Dalton and   
            Philip D. Nicholson   Nonrigid molecule effects in molecules
                                  with linear or nongeometrically
                                  equivalent equilibrium configurations    325--377
                   V. Raina and   
           P. K. Srivastava and   
                     K. V. Sane   Square well model and the functional
                                  form for the resonance integral  . . . . 379--381
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 9, Number 3, May, 1975

         A. K. Bhattacharya and   
               R. K. Moitra and   
                    A. Mukherji   Corrections to coupled Hartree--Fock
                                  theory: the rearrangement effect . . . . 385--392
                    K. Sundaram   Applications of an optimization
                                  technique in submolecular biology  . . . 393--402
              Maurice R. Kibler   Comparison between the point-charge
                                  electrostatic model and the angular
                                  overlap model: The general case  . . . . 403--420
              Maurice R. Kibler   An alternative parametrization for the
                                  theory of complex spectra  . . . . . . . 421--429
              I. Ròeggen   Resolvent technique and Padé approximants
                                  in configuration interaction
                                  calculations . . . . . . . . . . . . . . 431--443
                  John S. Avery   Enhanced probability for the
                                  photoelectric effect in a Faraday cage   445--457
                 Helge Johansen   Ab initio calculation of the electronic
                                  structure of TCNQ and its ions . . . . . 459--471
                   Philip Rosen   Ultraviolet carcinogenesis . . . . . . . 473--478
        Michael F. Barnsley and   
              Peter D. Robinson   Variational bounds on transition
                                  probabilities  . . . . . . . . . . . . . 479--487
                      T. K. Lim   Spin densities in the Waller--Hartree
                                  spin-free method . . . . . . . . . . . . 489--493
                  H. P. Roy and   
             A. K. Bhattacharya   Rearrangement correction to higher
                                  polarizabilities of two-electron systems 495--504
           Tai-Ichi Shibuya and   
         Yasumasa J. I'haya and   
                  Vincent McKoy   Dynamical screening by
                                  $\Sigma$-electrons in $\pi$-electron
                                  transitions: Treatment in the
                                  equations-of-motion method . . . . . . . 505--516
                   I. Mayer and   
              J. Kondász   Spin-projected EHF method. II. The
                                  equations for successive optimization of
                                  the orbitals in the many-electron case   517--526
                   I. Mayer and   
              M. Kertész   Spin-projected EHF method. III.
                                  Applications to $\pi$-electron systems   527--536
           G. L. Bendazzoli and   
                    P. Palmieri   Ab initio computations of spin-orbit
                                  interactions in polyatomic molecules.
                                  Splitting of sulfur L$_{II}, {III}$
                                  states and singlet--triplet transitions
                                  in SO$_2$  . . . . . . . . . . . . . . . 537--544
          Atri Mukhopadhyay and   
           Raj Kumar Moitra and   
             Debashis Mukherjee   On a new partitioning of the Hamiltonian
                                  in many-body calculation of
                                  pair-correlation energies in
                                  closed-shell systems . . . . . . . . . . 545--554
                       I. Mayer   Erratum  . . . . . . . . . . . . . . . . 555--555
                      Anonymous   Announcements  . . . . . . . . . . . . . 557--557
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 9, Number 4, July, 1975

                 J. O. Nordling   Effect of approximate linear dependence
                                  on the solution of the eigenvalue
                                  problem: A study by means of the
                                  super-secular equation . . . . . . . . . 561--581
                   Jaime Keller   SC Cellular multiple scattering in
                                  molecular electronic structure
                                  calculations . . . . . . . . . . . . . . 583--604
             I. A. Misurkin and   
          A. A. Ovchinnikov and   
               G. A. Vinogradov   Electronic structure and collective
                                  excitations of long molecules with
                                  conjugation in the main chain  . . . . . 605--625
              R. Lissillour and   
                C. R. Guerillot   Electronic correlation studies. III.
                                  Self-correlated field method.
                                  Application to $^2$S ground state and
                                  $^2$P excited state of three-electron
                                  atomic systems . . . . . . . . . . . . . 627--634
             R. D. Poshusta and   
              V. P. Agrawal and   
                  W. D. Moseley   On the use of Gaussian shell type basis
                                  orbitals for single-center expansions.
                                  I. Evaluation of integrals . . . . . . . 635--647
                Dorian M. Hatch   Selected stable states in large quantum
                                  systems  . . . . . . . . . . . . . . . . 649--655
                  B. A. Men and   
           P. T. Varshavsky and   
                      A. N. Men   Many-centered and one-centered plethysms
                                  in the problem of many centers . . . . . 657--668
                  B. A. Men and   
           M. L. Leschinsky and   
                      A. N. Men   The ``seniority'' classification of spin
                                  Hamiltonian and states of complexes and
                                  molecules in approximation of
                                  one-centered plethysms . . . . . . . . . 669--681
               N. N. Tyutyulkov   A generalized formula for the energies
                                  of alternant molecular orbitals. I.
                                  Homonuclear molecules  . . . . . . . . . 683--689
             N. I. Lazukova and   
              V. A. Gubanov and   
                  R. N. Pletnev   Electric field gradient calculation in
                                  V$_2$O$_5$ . . . . . . . . . . . . . . . 691--700
               Steven Adams and   
                 Shlomo Nir and   
                    Robert Rein   Perturbation theories and wave functions
                                  for calculation of electronic
                                  polarizabilities application to DNA
                                  bases  . . . . . . . . . . . . . . . . . 701--710
               L. N. Ivanov and   
                U. I. Safronova   Perturbation theory for degenerate
                                  states of atomic and molecular systems   711--719
                A. P. Jucys and   
                K. V. Sabas and   
              Z. J. Kupliauskis   Nonorthogonal radial orbitals for the
                                  configuration $l^n l$  . . . . . . . . . 721--741
                A. P. Jucys and   
                K. V. Sabas and   
              Z. J. Kupliauskis   The spin-orbit interaction in the
                                  configuration nl$^N$n'l using
                                  nonorthogonal radial orbitals  . . . . . 743--754
                Dennis Caldwell   Book Review: \booktitleAdvances in
                                  radiation chemistry. Vol. 4. Edited by:
                                  M. Burton and J. L. Magee. Published by:
                                  Wiley-Interscience, John Wiley & Sons,
                                  Inc. New York, 1974  . . . . . . . . . . 755--757
                  John R. Sabin   Book Review: \booktitleBibliography of
                                  ab initio molecular wave functions.
                                  Supplement for 1970--1973. Authors: W.
                                  G. Richards, T. E. H. Walker, L.
                                  Farnell, and P. R. Scott. Published by:
                                  Oxford University Press, London, 1974.
                                  Price: \$29.95 (\pounds 9.50) No. of
                                  Pages: 358}  . . . . . . . . . . . . . . 757--758
                    K. Sundaram   Nonbonded interactions in membrane
                                  active cyclic biopolymers. I.
                                  valinomycin-potassium ion complex  . . . 759--759
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 9, Number 5, September, 1975

           M. M. Mestechkin and   
                   G. E. Whyman   Density matrix in the open shell theory  761--773
                   H. Stoll and   
                      H. Preuss   Hartree--Fock calculation of cohesive
                                  energies and equilibrium lattice
                                  constants for solid Li and Be  . . . . . 775--787
              Poul W. Thulstrup   Smooth Interpolation, Fourier
                                  Transformation, and Two-Center Overlap
                                  Integrals For Numerical Atomic Orbitals  789--795
   E. Nòrby Svendsen and   
              Hendrik F. Hameka   Effect of the rotational motion of
                                  molecules on their optical and
                                  magneto-optical activity . . . . . . . . 797--815
                S. H. Sheen and   
           J. G. Skofronick and   
                  C. R. Mueller   Effect of orbiting resonance on the
                                  elastic differential cross sections  . . 817--824
              Yuri Dmitriev and   
                Björn Roos   A variational principle for transition
                                  and density matrices and approximations
                                  to the equations-of-motion . . . . . . . 825--834
             Ralph H. Young and   
                 Walter J. Deal   Nonadiabatic core polarization and
                                  penetration correction in alkali-like
                                  atoms: Model computations on excited
                                  states of helium . . . . . . . . . . . . 835--853
                  H. Primas and   
                  M. Schleicher   A density functional representation of
                                  quantum chemistry. II. Local quantum
                                  field theories of molecular matter in
                                  terms of the charge density operator do
                                  not work . . . . . . . . . . . . . . . . 855--870
              M. Schleicher and   
                      H. Primas   A density functional representation of
                                  quantum chemistry. III. Rigorous
                                  realization of the program in lattice
                                  space  . . . . . . . . . . . . . . . . . 871--886
                 L. Scheire and   
                   P. Phariseau   The electronic structure of molecules
                                  having arbitrary boundaries  . . . . . . 887--900
              Per-Olof Nerbrant   Application of many-body Green's
                                  functions to the calculation of
                                  molecular ionization potentials  . . . . 901--916
                  P. Birner and   
          H.-J. Köhler and   
                       C. Weiss   Wechselwirkungen gerichteter
                                  Ladungsverteilungen. I. IRDO
                                  (intermediate retention of differential
                                  overlap)-Berechnungen zum Einfluß des
                                  einsamen Elektronenpaars am Stickstoff
                                  auf die relative Acidität des $ \beta
                                  $-Picolins. (German) [Interactions of
                                  directed charge distributions. I. IRDO
                                  (intermediate retention of differential
                                  overlap) calculations on the influence
                                  of the lone pair of electrons on
                                  nitrogen on the relative acidity of the
                                  $ \beta $ picoline]  . . . . . . . . . . 917--922
                D. Heidrich and   
                     M. Grimmer   Quantenchemische Untersuchungen zum
                                  Mechanismus der elektrophilen
                                  Substitution. I. Zur Potentialhyperfläche
                                  des systems Benzol/H$^+$. (German)
                                  [Quantum chemical studies on the
                                  mechanism of electrophilic substitution.
                                  I. Potential hypersurface of the
                                  benzene/H$^+$ system]  . . . . . . . . . 923--940
              Jean-Louis Calais   Studies in honour of Väinö Toivo Hovi on
                                  the occasion of his sixtieth birthday.
                                  Annales Universitatis Turkuensis, Series
                                  A No. 162, 1973  . . . . . . . . . . . . 941--941
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 9, Number 6, November, 1975

             Debashis Mukherjee   Orbital optimisation in single
                                  open-shell configurations: A sequential
                                  unconstrained minimisation technique . . 943--949
             E. V. Doktorov and   
               I. A. Malkin and   
                   V. I. Man'ko   Coherent states and asymptotic behavior
                                  of the symmetric top wave functions  . . 951--968
                Tetsuo Morikawa   Operator formalism for forming ket
                                  vectors under some constraints . . . . . 969--973
              D. K. Harriss and   
                    I. G. Solev   On the solution of the least-squares
                                  local energy variance minimization
                                  equations  . . . . . . . . . . . . . . . 975--980
                      T. K. Lim   Young operators and the Waller--Hartree
                                  spinfree method  . . . . . . . . . . . . 981--985
        J. \vCí\vzek and   
       A. Pellégatti and   
                      J. Paldus   Correlation effects in the PPP model of
                                  alternant $\pi$-electronic systems:
                                  two-point Padé approximant approach . . . 987--1007
           V. A. Kuprievich and   
                  O. V. Shramko   Improved convergence of self-consistence
                                  procedures in the MC SCF theory  . . . . 1009--1020
              J. M. Barriel and   
                J. M. Riera and   
                    F. Sanz and   
                R. Caballol and   
                   M. Vidal and   
                R. Carbó   Extended Hückel theory of
                                  hydrogen-molecule interactions . . . . . 1021--1031
                  Yuri Dmitriev   Adiabatic perturbation theory for the
                                  degenerate case. I. Perturbation of
                                  isolated degenerate or quasidegenerate
                                  levels . . . . . . . . . . . . . . . . . 1033--1045
                  Yuri Dmitriev   Adiabatic perturbation theory for the
                                  degenerate case. II. Perturbation of
                                  degenerate bound states embedded in the
                                  continuum  . . . . . . . . . . . . . . . 1047--1053
                    B. W. N. Lo   Orbit-orbit molecular integrals over
                                  Gaussian orbitals  . . . . . . . . . . . 1055--1067
       Eduardo V. Ludeña   Variational principles for discontinuous
                                  wave functions and the independent
                                  particle model of electronic structure   1069--1085
                   M. Dugay and   
                      J. Thomas   Alternant molecular orbitals (AMO's) for
                                  some organic semiconductors: Ion radical
                                  salts from 7, 7, 8,
                                  8-tetracyanoquinodimethane (TCNQ) and
                                  chloranil/para-phenylenediamine (PDC)
                                  charge transfer complex  . . . . . . . . 1087--1095
                J. S. Murty and   
                    C. R. Sarma   A method for the construction of
                                  orthogonal spin eigenfunctions . . . . . 1097--1107
                    C. R. Sarma   Spin projections for even electron
                                  systems  . . . . . . . . . . . . . . . . 1109--1112
              Mark L. Olson and   
            Daniel D. Konowalow   Energy of interaction of two hydrogen
                                  atoms using contracted Gaussian type
                                  valence-bond wavefunctions . . . . . . . 1113--1129
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii


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

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


International Journal of Quantum Chemistry
Volume 9, Number S2, January 16--18, 1975

             Pill-Soon Song and   
               Chen-An Chin and   
              Iwao Yamazaki and   
                   Hiroaki Baba   Electronic structure and photoreactivity
                                  of the triplet states of
                                  skin-sensitizing psoralens . . . . . . . 1--8
          Ludwik J. Weimann and   
         Gerald M. Maggiora and   
                  Paul E. Blatz   Excited states of all-trans and
                                  11-cis retinal: All valence-electron
                                  SCF-MO-CI calculations . . . . . . . . . 9--24
              Gilda H. Loew and   
           J. Randal Jester and   
           Donald Berkowitz and   
               Richard C. Newth   Quantum chemical calculations of
                                  flexible opiate narcotics: Methadone,
                                  meperidine, and prodines . . . . . . . . 25--34
           Joyce J. Kaufman and   
                Walter S. Koski   Physicochemical, quantum chemical, and
                                  other theoretical studies of the
                                  mechanism of action of CNS agents:
                                  Anesthetics, narcotics and narcotic
                                  antagonists, and psychotropic drugs  . . 35--57
                Harel Weinstein   Some new quantum chemical procedures for
                                  the analysis of drug--receptor
                                  interactions . . . . . . . . . . . . . . 59--69
            Bernard Pullman and   
                     Anil Saran   Quantum-mechanical studies on the
                                  conformation of phospholipids  . . . . . 71--97
                Robert Rein and   
      V. Renugopalakrishnan and   
                     S. Nir and   
                 T. J. Swissler   Theoretical studies on the conformation
                                  of peptides in solution I. Conformation
                                  of N-acetyl glycine N-methyl amide in
                                  solution . . . . . . . . . . . . . . . . 99--107
      V. Renugopalakrishnan and   
      M. Renugopalakrishnan and   
             Bibudhendra Sarkar   Conformational analysis of
                                  $\beta$-glycine, l-alanine, and
                                  bisglycinato-Cu(II) complex  . . . . . . 109--116
            Charles R. Harmison   Biophysical studies on two conformations
                                  of a human plasma lipoprotein  . . . . . 117--128
           James E. McMahon and   
                 James M. Pipas   Predicting RNA secondary interactions
                                  from primary sequence  . . . . . . . . . 129--131
          János J. Ladik   Toward the electronic structure of real
                                  DNA  . . . . . . . . . . . . . . . . . . 133--143
                Robert Rein and   
        Yves Coeckelenbergh and   
                   John T. Egan   Elaboration of the principle of base
                                  complementarity and the elements of a
                                  theory of point mutations  . . . . . . . 145--153
              Brian J. Duke and   
           Deidre R. Eilers and   
            James E. Eilers and   
              Sungzong Kang and   
                A. Liberles and   
                  Brian O'Leary   Simulated ab initio molecular orbital
                                  calculations of large polynuclear
                                  aromatic hydrocarbons  . . . . . . . . . 155--170
                 W. Brock Neely   The use of molecular orbital
                                  calculations as an aid in screening
                                  aromatic amines as potential carcinogens 171--177
                   J. D. Memory   Electrophilic superdelocalizability and
                                  the Pullman theory of carcinogenesis . . 179--180
           Carlo Petrongolo and   
                  Jacopo Tomasi   The use of the electrostatic molecular
                                  potential in quantum pharmacology. I. Ab
                                  initio results . . . . . . . . . . . . . 181--190
           William Paul Purcell   Quantitative structure--activity
                                  relationships of psychotropic agents . . 191--196
          Arthur McB. Block and   
            Richard G. Clements   Structure--activity correlations for
                                  phenoxyacetic acids and indoleacetic
                                  acids used for plant growth regulation   197--202
         H. J. R. Weintraub and   
                A. J. Hopfinger   The CAMSEQ software system in drug
                                  design calculations  . . . . . . . . . . 203--208
              Garret Vanderkooi   Thermodynamics of membrane structure:
                                  Implications for pharmacology  . . . . . 209--219
                    Dan W. Urry   Molecular mechanisms of ion permeation
                                  of membranes . . . . . . . . . . . . . . 221--235
                Sidney Born and   
                 Kazuo Kitahara   Hydrogen bonds in the sodium
                                  conductivity of nerve membranes  . . . . 237--257
               Gregory Born and   
                  John R. Sabin   Ab Initio calculation of some
                                  electronically excited states of a
                                  hydrogen-bonded system: A preliminary
                                  report . . . . . . . . . . . . . . . . . 259--262
                     Shlomo Nir   Application of continuum field approach
                                  to calculation of hydrogen bonding
                                  energies in liquid water . . . . . . . . 263--270
            Haven Scott Aldrich   Molecular orbital studies involving
                                  sulfur and selenium  . . . . . . . . . . 271--278
          Herbert E. Popkie and   
               Joyce J. Kaufman   Test of charge-conserving integral
                                  approximations for a variable retention
                                  of diatomic differential overlap (VRDDO)
                                  procedure for semi-ab initio molecular
                                  orbital calculations on large molecules  279--288
                H. S. Green and   
                     T. Triffet   Quantum mechanics and the brain  . . . . 289--296
                   Koloman Laki   Actin as an ancient nucleotide-binding
                                  protein  . . . . . . . . . . . . . . . . 297--305
                  Sidney W. Fox   The matrix for the protobiological
                                  quantum: Cosmic casino or shapes of
                                  molecules? . . . . . . . . . . . . . . . 307--320
                 George E. Bass   The comorosan effect: Toward a
                                  perspective  . . . . . . . . . . . . . . 321--324
     Federico A. Vilallonga and   
                Johanna S. Hunt   The effect of the injection of alkanols
                                  and alkanediols beneath dipalmitoyl
                                  phosphatidylethanol amine monolayers . . 325--329
               S. Georghiou and   
             Jorge E. Churchich   Nanosecond spectroscopy of retinol bound
                                  to proteins  . . . . . . . . . . . . . . 331--337
                 S. J. Webb and   
                 M. E. Stoneham   The display of in vivo energy states by
                                  laser-Raman spectroscopy . . . . . . . . 339--343
                  John R. Sabin   Editorial note . . . . . . . . . . . . . 345--345
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmi

International Journal of Quantum Chemistry
Volume 9, Number S9, January 19--25, 1975

                 Gunnar Lonaeus   Opening statement  . . . . . . . . . . . 1--1
                   L. H. Thomas   Reminiscences  . . . . . . . . . . . . . 3--4
                   L. H. Thomas   A new look at some old ideas about
                                  quantum theory . . . . . . . . . . . . . 5--6
                   J. C. Slater   Comparison of TFD and X$\alpha$ methods
                                  for molecules and solids . . . . . . . . 7--21
                   S. Lundqvist   Dynamical extensions of the
                                  Thomas--Fermi theory . . . . . . . . . . 23--30
               L. C. Biedenharn   A remark on the Thomas--Fermi equation   31--33
              George S. Handler   Hermitian symmetry and low-order
                                  statistical density matrices . . . . . . 35--42
             A. E. S. Green and   
               R. H. Garvey and   
                  C. H. Jackman   A Thomas--Fermi-like analytic
                                  independent particle model for atoms and
                                  ions . . . . . . . . . . . . . . . . . . 43--50
                J. T. Waber and   
                 J. M. Canfield   Relativistic effects in the
                                  Thomas--Fermi atom . . . . . . . . . . . 51--58
               J. Goodisman and   
                       K. Yonei   Minimum principles for the
                                  Thomas--Fermi--Dirac density . . . . . . 59--66
                M. Berrondo and   
                   O. Goscinski   Energy as a functional of the density
                                  matrix . . . . . . . . . . . . . . . . . 67--73
                  L. C. Cusachs   Remarks in tribute to Jeremy Musher
                                  (1935-1974)  . . . . . . . . . . . . . . 75--81
              O. Gunnarsson and   
               P. Johansson and   
               S. Lundqvist and   
                B. I. Lundqvist   Chemical binding in small molecules by
                                  the spin-density-functional formalism    83--93
                    Hideo Sambe   An approximate SCF MO theory of
                                  molecules based on Slater's X$\alpha$
                                  method . . . . . . . . . . . . . . . . . 95--104
                 L. Scheire and   
                   P. Phariseau   Calculation of the energy states in a
                                  general molecular potential model a new
                                  MSW approach . . . . . . . . . . . . . . 105--115
                 Bo G. Cartling   On the use of a localized description of
                                  the electronic structure of solids . . . 117--121
                  P. Csavinszky   Position dependence of the exchange hole
                                  in atoms and ions  . . . . . . . . . . . 123--128
                   J. Weber and   
              J. W. D. Connolly   MS--X$\alpha$ calculation of the barrier
                                  to internal rotation in ethylene . . . . 129--136
        Harry J. T. Preston and   
           Joyce J. Kaufman and   
                Walter S. Koski   MS--X$\alpha$ calculations of polyhedral
                                  boron compounds  . . . . . . . . . . . . 137--145
                   F. Grein and   
                    A. Banerjee   A multiconfiguration method for excited
                                  states of atoms and molecules  . . . . . 147--154
              Oktay Sinano\uglu   Charge densities and transition
                                  densities from the theory of
                                  non-closed-shell states and their
                                  experimental tests . . . . . . . . . . . 155--164
                   Josef Paldus   A pattern calculus for the unitary group
                                  approach to the electronic correlation
                                  problem  . . . . . . . . . . . . . . . . 165--174
          Bernard Laskowski and   
                    Sten Lunell   Angularly projected Hartree--Fock
                                  calculation of the hyperfine interaction
                                  in Li 2\,$^2$P . . . . . . . . . . . . . 175--182
         Rodney J. Bartlett and   
                David M. Silver   Some aspects of diagrammatic
                                  perturbation theory  . . . . . . . . . . 183--198
              Everett G. Larson   Particle-hole operators as state
                                  generators defects in the random phase
                                  approximation (as evidenced by
                                  calculations on the frozen-K-shell model
                                  of the B$^+$ ion)  . . . . . . . . . . . 199--212
              P. W. Deutsch and   
                  T. C. Collins   An excitation operator approach to
                                  localized excited states . . . . . . . . 213--220
                   O. Goscinski   On transition operators for describing
                                  ionization and excitation  . . . . . . . 221--227
         Robert C. Morrison and   
             Orville W. Day and   
                Darwin W. Smith   An extension of Koopmans' theorem III.
                                  Ionization energies of the open-shell
                                  atoms Li and B . . . . . . . . . . . . . 229--235
                Michael B. Hall   A semiquantitative model of spin-orbit
                                  coupling in doublet states and its
                                  application to the photoelectron spectra
                                  of diatomic halogens . . . . . . . . . . 237--243
               E. L. Mehler and   
        G. A. Van Der Velde and   
               W. C. Nieuwpoort   Orbital correlation effects II.
                                  Potential curve and ionization potential
                                  of boron hydride . . . . . . . . . . . . 245--254
               Carl Trindle and   
               Thomas D. Bouman   Group theory and reaction mechanisms: An
                                  extension of the McIver--Stanton rules   255--264
              L. C. Cusachs and   
              H. S. Aldrich and   
                J. G. Aiken and   
             H. B. Jonassen and   
                 K. S. Wheelock   Limitations of Roby's Theorem  . . . . . 265--267
        Esper Dalgård and   
                 Jan Linderberg   Energy weighted maximum overlap in
                                  magnetic fields applications to electron
                                  spin resonance problems  . . . . . . . . 269--277
                     G. G. Hall   Charges and bond energies in the
                                  analysis of quantum chemistry
                                  calculations . . . . . . . . . . . . . . 279--284
                     B. Bak and   
                     P. A. Lund   Hydrogen bonding in 1-fluoroacetic acid
                                  rotamers . . . . . . . . . . . . . . . . 285--287
          Richard C. Raffenetti   Optimal even-tempered Gaussian atomic
                                  orbital bases: First-row atoms . . . . . 289--295
              V. A. Gubanov and   
                  E. Z. Kurmaev   X-ray emission spectra and electronic
                                  structure of TiC, TiN, and TiO . . . . . 297--310
                Geoffrey Hunter   Ionization potentials and conditional
                                  amplitudes . . . . . . . . . . . . . . . 311--315
               G. D. Carney and   
                     C. W. Kern   Vibration--rotation analysis of some
                                  nonlinear molecules by a variational
                                  method . . . . . . . . . . . . . . . . . 317--323
                   K. D. Jordan   Applications of analytic continuation in
                                  the construction of potential energy
                                  curves . . . . . . . . . . . . . . . . . 325--336
                   E. E. Weltin   Direct optimization of nonlinear
                                  parameters . . . . . . . . . . . . . . . 337--341
                John Cullen and   
              Michael C. Zerner   An approximate variational perturbation
                                  model for molecular energy . . . . . . . 343--350
                D. E. Ellis and   
            A. Rosén and   
                    P. F. Walch   Applications of the Dirac--Slater model
                                  to molecules . . . . . . . . . . . . . . 351--358
                  O. Novaro and   
         F. Yáñez   Four-body terms in multibody expansions
                                  for noble gas clusters . . . . . . . . . 359--365
               William H. Adams   On the separability of electronic wave
                                  functions  . . . . . . . . . . . . . . . 367--373
                   S. Srebrenik   Rayleigh principle for a subspace of a
                                  quantum system . . . . . . . . . . . . . 375--383
                R. B. Bernstein   Branching ratios in reactive collisions:
                                  Theory versus experiment . . . . . . . . 385--395
                   R. K. Nesbet   Atom-molecule reactive collisions: A
                                  combined experimental and theoretical
                                  research project . . . . . . . . . . . . 397--401
          Michael J. Redmon and   
                Robert E. Wyatt   Three-dimensional quantum mechanical
                                  studies of the H $+$ H$_2$ and F $+$
                                  H$_2$ reactions  . . . . . . . . . . . . 403--414
                    K. Blum and   
                 H. Kleinpoppen   Spin analysis of electron atom
                                  collisions . . . . . . . . . . . . . . . 415--424
          Edmond Weislinger and   
                Gabriel Olivier   The virial theorem with boundary
                                  conditions applications to the harmonic
                                  oscillator and to sine-shaped potentials 425--433
            E. O. Steinborn and   
                      E. Filter   Laplace-type, bipolar, and polypolar
                                  expansions of $r^N Y^M_L(\theta,
                                  \varphi)$ and Helmholtz harmonics
                                  $j_L(kr) Y^M_L(\theta, \varphi)$ for
                                  molecular calculations . . . . . . . . . 435--442
                   I. Prigogine   Dissipative structures, dynamics and
                                  entropy  . . . . . . . . . . . . . . . . 443--456
         Erkki Brändas and   
                 Piotr Froelich   A remark on time evolution and spectral
                                  concentration  . . . . . . . . . . . . . 457--459
             P. W. Langhoff and   
                  W. R. Heffner   Quantum theory of radiative transition
                                  phenomena  . . . . . . . . . . . . . . . 461--470
              W. C. Schieve and   
                 Adi R. Bulsara   The higher time derivatives of the
                                  generalized Liapunov function  . . . . . 471--475
                       I. Adawi   Semiclassical derivation of the
                                  tunneling probability in magnetic
                                  breakdown  . . . . . . . . . . . . . . . 477--480
                  S. Cusack and   
                    N. H. March   Charge and momentum density in metals
                                  and alloys . . . . . . . . . . . . . . . 481--496
              Jean-Louis Calais   Cohesive properties of ionic crystals    497--509
                L. L. Boyer and   
                    B. M. Klein   A self-consistent relativistic APW
                                  method with the spin-orbit interaction
                                  treated as a perturbation  . . . . . . . 511--518
              T. C. Collins and   
                 A. B. Kunz and   
                     J. L. Ivey   Local excitations in crystalline systems 519--527
               J. H. Henkel and   
              T. C. Collins and   
                J. L. Iveyt and   
                   R. N. Euwema   Polarization calculations for
                                  ferroelectric sodium nitrite . . . . . . 529--533
              A. J. Freeman and   
                H. W. Myron and   
                    J. Rath and   
                    R. P. Gupta   Electronically driven instabilities in
                                  metals . . . . . . . . . . . . . . . . . 535--550
                   Sang Boo Nam   A new method for calculating the g
                                  factor in a solid  . . . . . . . . . . . 551--553
                   N. E. Brener   RPA dielectric function for real solids  555--561
             János Ladik   A note on the band structure of the
                                  TCNQ-TTF system  . . . . . . . . . . . . 563--567
                 A. J. Arko and   
                G. Crabtree and   
            J. B. Ketterson and   
              F. M. Mueller and   
                P. F. Walch and   
           L. R. Windmiller and   
                    Z. Fisk and   
                 R. F. Hoyt and   
                 A. C. Mota and   
             R. Viswanathan and   
                D. E. Ellis and   
              A. J. Freeman and   
                        J. Rath   Large electron--phonon interaction but
                                  low-temperature superconductivity in
                                  LaB$_6$  . . . . . . . . . . . . . . . . 569--578
              Bernd T. Matthias   Superconductivity in 1974  . . . . . . . 579--580
                      Anonymous   Masthead . . . . . . . . . . . . . . . . i--i


International Journal of Quantum Chemistry
Volume 10, Number 1, January, 1976

                      Anonymous   Reflections on the scientific career of
                                  Jeremy Musher  . . . . . . . . . . . . . 1--3
              Òystein Ra   Orthogonalization of overlapping
                                  orbitals by optimal polynomials. I.
                                  Polynomials constructed from spectral
                                  radii  . . . . . . . . . . . . . . . . . 5--20
               Carl Trindle and   
                 John K. George   Integral Hellmann--Feynman computations
                                  on H$_3$ ABH$_n$ \bond H$_2$ABH$_{n +
                                  1}$ rearrangements . . . . . . . . . . . 21--35
                F. A. Gianturco   On the scattering of slow protons by
                                  diatomic targets . . . . . . . . . . . . 37--56
              Òystein Ra   Asymptotic properties of inverses of
                                  cyclic overlap matrices in the large
                                  separation limit . . . . . . . . . . . . 57--69
              W. N. Whitton and   
                 W. Byers Brown   The relationship between the
                                  Rayleigh--Schrödinger and asymptotic
                                  perturbation theories of intermolecular
                                  forces . . . . . . . . . . . . . . . . . 71--86
               M. R. Kibler and   
               P. A. M. Guichon   Clebsch--Gordan coefficients for chains
                                  of groups of interest in quantum
                                  chemistry  . . . . . . . . . . . . . . . 87--111
Alain Pellegatti et André Julg   Influence de la structure de diverses
                                  fonctions sur l'evaluation de l'énergie
                                  de correlation. (French) [Influence of
                                  the structure of various functions on
                                  the evaluation of correlation energy]    113--121
                A. Banerjee and   
                       F. Grein   Convergence behavior of some
                                  multiconfiguration methods . . . . . . . 123--134
              Hiroshi Kashiwagi   Integral Approximations on the Basis of
                                  Semiorthogonalized Orbitals  . . . . . . 135--141
        J. E. Grabenstetter and   
                T. J. Tseng and   
                       F. Grein   Generation of genealogical spin
                                  eigenfunctions . . . . . . . . . . . . . 143--149
               M. A. Besson and   
                       M. Suard   Analysis of the space correlation
                                  factors in a MCSCF representation of LiH
                                  and Li$_2$ molecules . . . . . . . . . . 151--162
                   E. E. Weltin   Direct minimization of the energy by
                                  simultaneous variation of parameters in
                                  nonorthogonal basis functions. I. Method 163--174
                E. Bertetta and   
                 F. Vetrano and   
                    F. Solimano   Some remarks on a double perturbation
                                  theory for molecular complexes . . . . . 175--179
           A. B. Sannigrahi and   
               S. Noor Mohammad   On the applicability of the selected
                                  valence electron split-shell model to
                                  ionic molecules  . . . . . . . . . . . . 181--184
         Rodney J. Bartlett and   
                David M. Silver   Correlation energy in LiH, BH, and HF
                                  with many-body perturbation theory using
                                  Slater-type atomic orbitals  . . . . . . 185--186
                      Anonymous   Announcements  . . . . . . . . . . . . . 187--189
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 10, Number 2, March, 1976

         Harold V. McIntosh and   
        Michael Hehenberger and   
          Rodolfo Reyes-Sanchez   Lattice dynamics with second neighbor
                                  interactions. II. Green's formula  . . . 191--216
                      W. Ko\los   Long- and intermediate-range interaction
                                  in three lowest sigma states of the
                                  HeH$^+$ ion  . . . . . . . . . . . . . . 217--224
          Edmond Weislinger and   
                Gabriel Olivier   Applications of a quantum virial theorem
                                  to Kronig and Penney's model and to a
                                  diatomic molecule in static
                                  approximation  . . . . . . . . . . . . . 225--231
              Per-Olof Nerbrant   The use of partitioning technique in the
                                  solution of operator equations for
                                  ionizations and excitations  . . . . . . 233--247
          Hendrik F. Hameka and   
       E. Nòrby Svendsen   Errors in the calculations of
                                  first-order and second-order energy
                                  perturbations  . . . . . . . . . . . . . 249--259
              E. B. Kennard and   
                    J. T. Waber   Calculated anisotropies in the Fermi
                                  surface of alkali metals . . . . . . . . 261--280
         Bogumi\l Jeziorski and   
               Marek Bulski and   
                   Lucjan Piela   First-Order perturbation treatment of
                                  the short-range repulsion in a system of
                                  many closed-shell atoms or molecules . . 281--297
                      T. K. Lim   Exclusion principle and the symmetry
                                  adapted wave-functions . . . . . . . . . 299--305
              O. Gunnarsson and   
                   P. Johansson   The spin-density-functional formalism
                                  for quantum mechanical calculations:
                                  Test on diatomic molecules with an
                                  efficient numerical method . . . . . . . 307--323
              Kazuo Kitaura and   
                 Keiji Morokuma   A new energy decomposition scheme for
                                  molecular interactions within the
                                  Hartree--Fock approximation  . . . . . . 325--340
                Jerry Goodisman   Valence-Electron theory using the
                                  Thomas--Fermi--Dirac model: Application
                                  to the K atom and the K$^-$ ion  . . . . 341--358
              J. Michael Schurr   Light absorption at high intensities.
                                  Comparison of quantum theory and
                                  semi-classical results . . . . . . . . . 359--377
                 Osamu Matsuoka   Molecular integrals of relativistic
                                  effects with Gaussian-type orbitals  . . 379--379
                      Anonymous   Announcements  . . . . . . . . . . . . . 381--381
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 10, Number 3, May, 1976

                J. A. Jafri and   
                  J. L. Whitten   Iterative introduction of integral
                                  approximations with error bounds in SCF
                                  calculations . . . . . . . . . . . . . . 383--391
             Bo G. Cartling and   
            Douglas M. Whitmore   Relativistic molecular spinors by
                                  generalized multiple scattering theory   393--412
                 Luc Lathouwers   A new approach to canonical
                                  orthonormalisation . . . . . . . . . . . 413--418
             Walter J. Deal and   
                 Ralph H. Young   Perturbation theory with an approximate
                                  perturbation: The effect of charge
                                  overlap on interatomic interactions  . . 419--428
                   M. Trsic and   
             J. E. Sanhueza and   
                   Ll. Espinoza   Singlet and triplet excited state
                                  electric dipole polarizabilities of
                                  conjugated hydrocarbons  . . . . . . . . 429--437
            Jean-Claude Leclerc   Comparative study of unconventional $1s$
                                  basis functions for the $^1\Sigma$
                                  ground state of H$_2$ and He . . . . . . 439--454
                L. L. Combs and   
                 Carl P. Miller   The use of single exponential orbitals
                                  in one-center molecular orbital
                                  calculations . . . . . . . . . . . . . . 455--460
           Yves. G. Smeyers and   
              G. Delgado-Barrio   Analysis of the half-projected
                                  Hartree--Fock function: Density matrix,
                                  natural orbitals, and configuration
                                  interaction equivalence  . . . . . . . . 461--472
      Phillip W. Pilkington and   
               Stanley C. Neely   Matrix elements for an approximate ab
                                  initio $\pi$-electron theory . . . . . . 473--493
              Claude Garrod and   
                 Mario A. Fusco   A density matrix variational calculation
                                  for atomic Be  . . . . . . . . . . . . . 495--510
                   F. A. Matsen   Spin-free quantum chemistry. XVII. The
                                  Hückel--Hubbard theory and the
                                  Woodward--Hoffmann rules . . . . . . . . 511--524
                   F. A. Matsen   Spin-Free quantum chemistry. XVIII. The
                                  unitary group formulation of the
                                  many-electron problem  . . . . . . . . . 525--542
           Joyce J. Kaufman and   
                   H. E. Popkie   Similarity in the pattern per atom-pair
                                  in benzene of contributions to total
                                  energy or total overlap populations  . . 543--544
                  O. Novaro and   
         F. Yáñez   Gaussian-type bases for the calculation
                                  of the interaction energy between neon
                                  atoms  . . . . . . . . . . . . . . . . . 545--550
                Dennis Caldwell   Book Review: \booktitleFrom theoretical
                                  physics to biology. Proceedings of the
                                  Third International Conference `From
                                  Theoretical Physics to Biology',
                                  Versailles, June 1971. Edited by: M.
                                  Marois, Paris. Published by: S. Karger
                                  AG, Basel, 1973. Price: \$43.00} . . . . 551--552
              Jean-Louis Calais   Book Review: \booktitleMethods in
                                  molecular orbital theory. Author: Almon
                                  G. Turner. Published by: Prentice-Hall,
                                  Englewood Cliffs, New Jersey, 1974.
                                  Price: \pounds 9.45. No. of pages: xiii
                                  + 225  . . . . . . . . . . . . . . . . . 552--553
                   Sven Larsson   Book Review: \booktitleQuantum theory of
                                  the chemical bond. Author: H. F. Hameka.
                                  Published by: Hafner Press, New York and
                                  London, 1975 . . . . . . . . . . . . . . 553--553
                      Anonymous   Drug-Receptor and Drug-Enzyme
                                  Interactions: A Basic Approach . . . . . 555--557
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 10, Number 4, July, 1976

           Joyce J. Kaufman and   
                   Ellen Kerman   Quantum chemical calculations on
                                  thioridazine . . . . . . . . . . . . . . 559--567
          Herbert E. Popkie and   
               Joyce J. Kaufman   Ab initio LCAO--MO--SCF calculation of
                                  chlorpromazine and promazine . . . . . . 569--580
               P. H. Butler and   
                 B. G. Wybourne   Calculation of $j$ and $jm$ symbols for
                                  arbitrary compact groups. I. Methodology 581--598
                   P. H. Butler   Calculation of $j$ and $jm$ symbols for
                                  arbitrary compact groups. II. An
                                  alternate procedure for angular momentum 599--613
               P. H. Butler and   
                 B. G. Wybourne   Calculation of $j$ and $jm$ symbols for
                                  arbitrary compact groups. III.
                                  Application to SO$_3$ $\supset T \supset
                                  C_3 \supset C_1$ . . . . . . . . . . . . 615--628
      Michael P. S. Collins and   
              Brian J. Duke and   
            James E. Eilers and   
                  Brian O'Leary   The simulated ab initio molecular
                                  orbital technique. VI. Open-shell
                                  radicals in the spin restricted
                                  formalism  . . . . . . . . . . . . . . . 629--642
               W. R. Fimple and   
                    M. J. Unwin   A finite-difference approach to the
                                  electron correlation problem . . . . . . 643--658
           G. L. Bendazzoli and   
                 G. Orlandi and   
                    P. Palmieri   Spin-Orbit coupling in aromatic
                                  hydrocarbons: A semiempirical evaluation
                                  of the radiative lifetimes of naphtalene
                                  and anthracene . . . . . . . . . . . . . 659--668
                  J. Hyslop and   
                        D. Rees   An interative scheme for electronic
                                  systems using one-electron Green's
                                  functions  . . . . . . . . . . . . . . . 669--681
                   K. Jankowski   A characterization of pairs of subspaces
                                  for quantum chemical applications of the
                                  Galerkin--Petrov method  . . . . . . . . 683--697
               I. G. Kaplan and   
                 O. B. Rodimova   Group theoretical classification of
                                  states of a molecular system at definite
                                  states of its constituent parts  . . . . 699--714
           A. B. Sannigrahi and   
               S. Noor Mohammad   On the applicability of the selected
                                  valence electron split-shell method to
                                  ionic molecules  . . . . . . . . . . . . 715--715
                      Anonymous   Announcements  . . . . . . . . . . . . . 717--717
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 10, Number 5, September, 1976

                  P. Jakubowski   Best optimized one-electron wave
                                  functions. I. The general procedure of
                                  optimization . . . . . . . . . . . . . . 719--731
                  P. Jakubowski   Best optimized one-electron
                                  wave-functions. II. Isoelectronic series
                                  of Li, Be, B, and C  . . . . . . . . . . 733--737
                  P. Jakubowski   Best optimized one-electron
                                  wave-functions. III. Direct examination
                                  of optimization effectiveness  . . . . . 739--742
                  P. Jakubowski   Best optimized one-electron
                                  wave-functions. IV. Ionization energies
                                  of atoms . . . . . . . . . . . . . . . . 743--746
         Marek J. Wójcik   Theory of the infrared spectra of the
                                  hydrogen bond in molecular crystals  . . 747--760
               Viliam Klimo and   
                   Jozef Ti\vno   Spin-Extended Hartree--Fock calculation
                                  for hydrocarbon $\pi$-radicals . . . . . 761--769
           Paolo Lazzeretti and   
          Beniamino Cadioli and   
                   Ugo Pincelli   Calculations of electric dipole
                                  polarizabilities of polyatomic molecules 771--780
            Jean-Claude Leclerc   Hybrid Slater--Gaussian-type $1s$
                                  orbitals for the $^1\Sigma$ ground state
                                  of H$_2$ and He  . . . . . . . . . . . . 781--789
                      T. K. Lim   Many-electron theory in the
                                  Waller--Hartree spin-free method . . . . 791--797
          Lawrence L. Lohr, Jr.   Hybrid orbitals and the Runge--Lenz
                                  vector . . . . . . . . . . . . . . . . . 799--809
             Manijeh Mohraz and   
          Lawrence L. Lohr, Jr.   A comparison of orthogonalized plane
                                  wave and augmented plane wave methods
                                  for calculating photodetachment
                                  cross-sections . . . . . . . . . . . . . 811--835
             Z. B. Rudzikas and   
               J. M. Kaniauskas   Generalized spherical functions in the
                                  theory of many-electron atoms  . . . . . 837--852
              James S. Sims and   
        Stanley A. Hagstrom and   
            John R. Rumble, Jr.   Combined CI--HY studies of atomic
                                  states. IV. The four lowest $^1$S and
                                  four lowest $^1$P states of He and the
                                  lowest $^1$S and $^1$P states of
                                  H$^{-1}$ . . . . . . . . . . . . . . . . 853--866
          Syndey G. Davison and   
                       E-Ni Foo   Energy bands of $sp$-hybrid crystals in
                                  the many-neighbor approximation  . . . . 867--872
             H. Kleindienst and   
                     W. Altmann   I. Lineare Fehlerminimisierung Ein
                                  Verfahren zur Eigenwertberechnung bei
                                  Schrödinger-Operatoren. (German) [I.
                                  Linear error minimization: a method for
                                  the eigenvalue calculation of Schrödinger
                                  operators] . . . . . . . . . . . . . . . 873--885
             H. Kleindienst and   
              E. Baumgarten and   
                     W. Altmann   II. Eigenwertberechnung beim
                                  Dreikörperproblem. (German) [II.
                                  Eigenvalue calculation in the two-body
                                  problem] . . . . . . . . . . . . . . . . 887--899
                    R. Lochmann   Crystal calculation using the PCILO
                                  method . . . . . . . . . . . . . . . . . 901--908
                R. Lochmann and   
                      T. Weller   Calculation of intermolecular
                                  interactions within the PCILO framework  909--916
                  A. Toyota and   
                  T. Tanaka and   
                    T. Nakajima   The instabilities of the Hartree--Fock
                                  solutions and the lattice instabilities
                                  for conjugated hydrocarbons: The
                                  bond-order and bond-length alternations  917--935
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 10, Number 6, November, 1976

             E. S. Kryachko and   
                Yu. A. Kruglyak   On the solution of the $N$-completeness
                                  problem  . . . . . . . . . . . . . . . . 937--940
           V. A. Kuprievich and   
                 V. E. Klymenko   Computation scheme for optimizing
                                  multiconfigurational wave-functions  . . 941--949
                    W. Witschel   Generating functions for oscillator
                                  matrix elements  . . . . . . . . . . . . 951--954
           Haven S. Aldrich and   
                 John Aiken and   
              L. Chopin Cusachs   Radial moment analysis of isovalent
                                  hybridization in N$_2$ . . . . . . . . . 955--960
                   I. Mayer and   
              M. Kertész   A comparison of different DODS methods
                                  when the number of electrons increases   961--966
               J. Patrick Tatum   Angular correlation of electrons in the
                                  ground state of helium . . . . . . . . . 967--974
               M. S. Gopinathan   On the hypervirial theorem and the
                                  scaling problem  . . . . . . . . . . . . 975--983
                 R. Behling and   
                 A. Bongers and   
                 T. Küpper   Upper and lower bounds to critical
                                  values of the Hartree operator . . . . . 985--992
                    V. Kothekar   Molecular orbital interpretation of
                                  isomer shifts and quadrupole splitting
                                  of the Mössbauer $\gamma$-line in the
                                  compounds of antimony and tin  . . . . . 993--1005
             Nelson H. F. Beebe   On the Symmetry of Filled Shells . . . . 1007--1010
                N. Moiseyev and   
                     J. Katriel   Stability, continuity, and symmetry of
                                  variational wave-functions . . . . . . . 1011--1023
             Josip Hendekovi\'c   Complex molecular orbital method:
                                  Open-shell theory  . . . . . . . . . . . 1025--1035
                 Andre Julg and   
              Francis Marinelli   Halogénures alcalins: un mod\`ele
                                  incluant une délocalisation \`a courte
                                  distance: application \`a la stabilité
                                  relative des divers arrangements
                                  cristallins. (French) [Alkali halides: a
                                  model with a short delocalization
                                  distance: application to the relative
                                  stability of various crystalline
                                  arrangements]  . . . . . . . . . . . . . 1037--1047
              J. G. Leopold and   
                   M. Cohen and   
                     J. Katriel   A study of Löwdin's criterion for
                                  completeness of basis sets . . . . . . . 1049--1056
             Mario Raimondi and   
              Massimo Simonetta   The orthogonality problem in valence
                                  bond calculations  . . . . . . . . . . . 1057--1059
                 A. Meunier and   
                    B. Levy and   
                    G. Berthier   The N$^2$ problem in molecular CI
                                  calculations . . . . . . . . . . . . . . 1061--1070
                  A. G. Ritchie   Electronic energies of the hydrogen
                                  molecule D$^\prime \Pi_u$ and
                                  B$^{\prime\prime} \Sigma$ states . . . . 1071--1073
                   R. R. Sharma   Evaluations of two-center integrals
                                  using $\alpha$-functions . . . . . . . . 1075--1076
               F. I. Muftakhova   On calculation of energy states of
                                  polyatomic molecules and clusters in a
                                  solid  . . . . . . . . . . . . . . . . . 1077--1079
            M. H. De A. Viccaro   Symmetry property of Löwdin's ``alpha''
                                  function . . . . . . . . . . . . . . . . 1081--1082
           J. Vojtík and   
                     J. Fi\vser   Time reversal and spin-adapted
                                  wave-functions . . . . . . . . . . . . . 1083--1085
                B. W. N. Lo and   
                      Y. A. Ang   Calculation of the $G(a)$ auxiliary
                                  function in Gaussian orbit--orbit
                                  integrals  . . . . . . . . . . . . . . . 1087--1088
                      Anonymous   Announcements  . . . . . . . . . . . . . 1089--1090
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 10, Number S3, January 12--14, 1976

    President Robert Q. Marston   Welcoming remarks  . . . . . . . . . . . 1--1
                        K. Laki   Twenty years a-growing with Albert
                                  Szent-Györgyi . . . . . . . . . . . . . . 3--5
      Albert Szent-Györgyi   Some reminiscences of my life as a
                                  scientist  . . . . . . . . . . . . . . . 7--12
      V. Renugopalakrishnan and   
                     D. W. Urry   Conformational energy calculations
                                  demonstrating the $\beta$ turn and other
                                  secondary structural features in the
                                  repeat pentapeptide of elastin . . . . . 13--19
               Laura Eisenstein   Molecular tunneling in heme proteins . . 21--27
                 B. Pullman and   
                P. H. Courriere   Quantum-mechanical studies on the
                                  conformation of sphingomyelins . . . . . 29--38
                Paul G. Seybold   Why are there four bases in DNA? . . . . 39--43
      Albert Szent-Györgyi   The electronic theory of cancer  . . . . 45--50
               Koloman Laki and   
                  J\`anos Ladik   A note on the ``electronic theory'' of
                                  cancer . . . . . . . . . . . . . . . . . 51--57
                 S. F. Abdulnur   The interactions of glyoxals with
                                  proteins and DNA in relation to cancer   59--64
                   Jay M. Enoch   Vertebrate photoreceptor orientation . . 65--88
               Chen-An Chin and   
                 Pill-Soon Song   Configuration analysis of the electronic
                                  excitation in photobiological receptors  89--98
         H. J. R. Weintraub and   
                 M.-D. Tsai and   
                 S. R. Byrn and   
                C.-J. Chang and   
                    H. G. Floss   Conformational analysis of pyridoxal
                                  amino acid Schiff's bases  . . . . . . . 99--105
                 D. W. Urry and   
                 M. M. Long and   
                 L. W. Mitchell   New polypeptide conformations and their
                                  roles in molecular diseases of the
                                  vascular wall  . . . . . . . . . . . . . 107--118
                Tetsuro Oie and   
         Gerald M. Maggiora and   
        Ralph E. Christoffersen   Ab initio calculations on large
                                  molecules using molecular fragments:
                                  Comparison of charge distribution and
                                  molecular electrostatic potential for
                                  ethyl chlorophyllide a and related
                                  molecules  . . . . . . . . . . . . . . . 119--133
            Harel Weinstein and   
                 David Chou and   
              Sungzong Kang and   
          Carl Lynn Johnson and   
               Jack Peter Green   Reactivity characteristics of large
                                  molecules and their biological activity:
                                  Indolealkylamines on the LSD/serotonin
                                  receptor . . . . . . . . . . . . . . . . 135--150
              Konrad Colbow and   
                  R. P. Dunyluk   Energy transfer in photosynthesis  . . . 151--159
           Daniel A. Kleier and   
             Steve Scheiner and   
            William N. Lipscomb   Comments on orbital steering . . . . . . 161--169
               R. H. Davies and   
              R. D. Bagnall and   
                    W. Bell and   
                 W. G. M. Jones   The hydrogen bond proton donor
                                  properties of volatile halogenated
                                  hydrocarbons and ethers and their mode
                                  of action in anaesthesia . . . . . . . . 171--185
               Joyce J. Kaufman   Molecular neurotransmitter disorders ---
                                  theoretical and chemicophysical approach
                                  to their understanding and treatment . . 187--215
               Edmond J. Gabbay   A rational approach to the synthesis of
                                  template inhibitory antitumor drugs  . . 217--229
             E. G. Bradford and   
                  Paul Westhaus   Effective valence-shell Hamiltonians
                                  generated by canonical transformations   231--236
             János Ladik   Energy-band structure and charge
                                  transfer in biopolymers  . . . . . . . . 237--246
             George E. Bass and   
              James E. Chenevey   Irradiation induced rate enhancements
                                  for the LDH-pyruvate reaction  . . . . . 247--250
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmi

International Journal of Quantum Chemistry
Volume 10, Number S10, January 19--24, 1976

              John A. Pople and   
         J. Stephen Binkley and   
                    Rolf Seeger   Theoretical models incorporating
                                  electron correlation . . . . . . . . . . 1--19
         Ernest R. Davidson and   
        Larilyn Zeller Stenkamp   SCF methods for excited states . . . . . 21--31
             Isaiah Shavitt and   
         Bruce J. Rosenberg and   
                Surat Palalikit   Comparison of configuration interaction
                                  expansions based on different orbital
                                  transformations  . . . . . . . . . . . . 33--46
          Herbert E. Popkie and   
               Joyce 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
                 A. Pullman and   
                 H. Berthod and   
                       N. Gresh   Cation-ligand interactions: ab initio
                                  SCF studies of the binding properties of
                                  alkali, alkaline-earth, and ammonium
                                  ions . . . . . . . . . . . . . . . . . . 59--76
            Phil Pendergast and   
            Edward F. Hayes and   
         Richard C. Liedtke and   
        Maurice E. Schwartz and   
         Stephen Rothenberg and   
               Peter A. Kollman   MOLE: A system for quantum chemistry.
                                  II. Recent developments  . . . . . . . . 77--83
                  Colin Thomson   The electronic structure of unstable
                                  intermediates. VI. the electronic
                                  structure of AlCN, AlNC, PCN, and PNC
                                  and comparison with their 1st-row
                                  analogues  . . . . . . . . . . . . . . . 85--90
           W. H. E. Schwarz and   
                    T. C. Chang   Multiconfiguration wave functions for
                                  highly excited states by the Generalized
                                  Brillouin Theorem method . . . . . . . . 91--97
         J. M. André and   
                J. Delhalle and   
                 C. Demanet and   
           M. E. Lambert-Gerard   A floating spherical Gaussian orbital
                                  model for polymers: I. General formalism
                                  and computational procedure  . . . . . . 99--105
                    Josef Michl   $\pi$-Electron systems: Recent
                                  developments in electronic spectroscopy
                                  and the PPP model  . . . . . . . . . . . 107--117
             Donald R. Beck and   
        Cleanthes A. Nicolaides   Theory and calculation of excited-state
                                  wave functions and properties  . . . . . 119--134
             A. E. S. Green and   
                  G. J. Kutcher   Some observations on atomic
                                  independent-particle models  . . . . . . 135--140
               J. C. Slater and   
              J. W. D. Connolly   Remarks on the overlapping-sphere method
                                  for molecular orbitals . . . . . . . . . 141--146
              K. H. Johnson and   
                  R. P. Messmer   Recent applications of the
                                  SCF--X$\alpha$ scattered-wave method to
                                  systems of catalytic and biocatalytic
                                  importance . . . . . . . . . . . . . . . 147--153
                Hideo Sambe and   
               Ronald H. Felton   Connection between the X$\alpha$ method
                                  and ligand field theory  . . . . . . . . 155--158
               Cary Y. Yang and   
                  K. H. Johnson   Truncated-atomic-sphere model and
                                  overlapping-sphere corrections in the
                                  SCF--X$\alpha$ scattered-wave method . . 159--165
                  F. Herman and   
                W. E. Rudge and   
                I. P. Batra and   
                  B. I. Bennett   Orbital charge distributions for the
                                  TCNQ and TTF molecules . . . . . . . . . 167--181
              R. P. Messmer and   
                  D. R. Salahub   Recent applications of the
                                  SCF--X$\alpha$--SW method to some
                                  inorganic systems  . . . . . . . . . . . 183--191
                       C. H. Li   Calculation of dipole moments for
                                  diatomic molecules with
                                  multiple-scattering X$\alpha$ wave
                                  functions  . . . . . . . . . . . . . . . 193--202
              Edmond Weislinger   Nonadditive triple-dipole interaction in
                                  D$_{3h}$ configuration by variational
                                  method: Results of a hard-sphere model
                                  and a confined model . . . . . . . . . . 203--212
           John W. Mintmire and   
                  John R. Sabin   Intermolecular potential studies of
                                  hydrogen-molecule interactions with
                                  rare-gas atoms . . . . . . . . . . . . . 213--221
        William C. Stwalley and   
                Warren T. Zemke   The radiative properties of long-range
                                  molecules  . . . . . . . . . . . . . . . 223--225
               T. Morovi\'c and   
                  B. Fricke and   
            A. Rosén and   
                    D. E. Ellis   The problem of noncharacteristic
                                  quasimolecular X-rays in heavy ion
                                  collision  . . . . . . . . . . . . . . . 227--230
                    K. Blum and   
                 H. Kleinpoppen   Coherent and incoherent excitation of
                                  atoms by electron impact . . . . . . . . 231--238
              Donald G. Truhlar   Quasiclassical predictions of final
                                  vibrational state distributions in
                                  reactive and nonreactive collisions  . . 239--250
          Joseph C. Y. Chen and   
                    Yim Tin Lee   Eikonal approximation for
                                  intermediate-energy atomic collisions    251--258
                 David A. Micha   Operator formalisms of reactive
                                  molecular scattering . . . . . . . . . . 259--266
                R. B. Bernstein   Information-theoretic analysis of
                                  rotational distributions from quantal
                                  and quasiclassical computations of
                                  reactive and nonreactive scattering  . . 267--276
        Jean-Robert Buchler and   
                William R. Yueh   Compton scattering in a degenerate
                                  electron gas . . . . . . . . . . . . . . 277--282
              A. Barry Kunz and   
                 M. P. Guse and   
                    R. J. Blint   On the adsorption of hydrogen by
                                  supported transition-metal catalysts and
                                  MgO  . . . . . . . . . . . . . . . . . . 283--288
               J. B. Danese and   
               J. R. Schrieffer   Chemisorption bonding and catalysis  . . 289--295
              David A. Liberman   Equation of state of molecular hydrogen
                                  at high pressure . . . . . . . . . . . . 297--303
                  P. Csavinszky   A variational principle for the
                                  potential of impurity ions in
                                  semiconductors with spatially variable
                                  dielectric constants . . . . . . . . . . 305--311
               Cary Y. Yang and   
                   Sohrab Rabii   Hydrogen effect in lead selenide . . . . 313--318
                Ilyas Absar and   
                  A. J. Coleman   Reduced Hamiltonian orbitals. I. A new
                                  approach to the many-electron problem    319--330
                Henry Kurtz and   
              George Purvis and   
                Yngve Öhrn   Calculation of the amplitudes to the
                                  electron propagator from a minimal basis
                                  CI calculation on N$_2$  . . . . . . . . 331--336
             P. W. Langhoff and   
                A. J. Hernandez   On the Brueckner and Goldstone forms of
                                  the linked-cluster theorem . . . . . . . 337--351
             Piotr Froelich and   
             Erkki Brändas   Calculation of resonance widths via
                                  $L^2$ expansion techniques . . . . . . . 353--357
           William P. Reinhardt   Method of complex coordinates:
                                  Application to the stark effect in
                                  hydrogen . . . . . . . . . . . . . . . . 359--367
             Orville W. Day and   
              George S. Handler   Multipole moments in Thomas--Fermi
                                  theory . . . . . . . . . . . . . . . . . 369--373
                  W. C. Schieve   Generalized entropy: Its properties  . . 375--382
                  A. Zunger and   
                  A. J. Freeman   Combined Fourier transform and discrete
                                  variational method approach to the
                                  self-consistent solution of the
                                  electronic band structure problem within
                                  the local density formalism  . . . . . . 383--403
                 J. S. Faulkner   Electronic states in disordered alloys.
                                  II. Results for real solids  . . . . . . 405--415
                  B. H. Brandow   Theory of Mott insulators  . . . . . . . 417--434
              Bernd T. Matthias   Symmetries of superconducting sulfides   435--436
                      Anonymous   Masthead . . . . . . . . . . . . . . . . iv--iv


International Journal of Quantum Chemistry
Volume 11, Number 1, January, 1977

        Nikolaj F. Stepanov and   
           Vladimir I. Pupyshev   Errors in molecular integrals: An
                                  influence on RHF energy values . . . . . 1--15
                  C. L. Roy and   
                 S. K. Tripathy   Generalized existence conditions for
                                  surface states of a semi-infinite
                                  Kronig--Penney crystal . . . . . . . . . 17--20
             T. Kwiatkowski and   
               S. Olszewski and   
                  A. Wierzbicki   Cubic harmonics in Cartesian coordinates 21--47
                    Jordi Porta   A model for the helix--coil transition
                                  of DNA . . . . . . . . . . . . . . . . . 49--57
                Frank Javor and   
           Gerald F. Thomas and   
            Stuart M. Rothstein   Reduced local energy as a criterion for
                                  the accuracy of approximate H$_2$
                                  wave-functions . . . . . . . . . . . . . 59--71
                   S. P. So and   
                 W. G. Richards   A theoretical study of the vibrational
                                  structure in the transition of PH$_2$    73--79
         Edward W. Stuebing and   
              John H. Weare and   
                 Robert G. Parr   Discontinuous approximate molecular
                                  electronic wave-functions  . . . . . . . 81--102
             Evan Harris Walker   Quantum mechanical tunneling in synaptic
                                  and ephaptic transmission  . . . . . . . 103--127
          Hendrik F. Hameka and   
       E. Nòrby Svendsen   A variational method for calculating
                                  dynamic polarizabilities . . . . . . . . 129--135
                  R. Daudel and   
              J. D. Goddard and   
                I. G. Csizmadia   A relationship between the sizes and
                                  energies of localized molecular
                                  orbitals. I. A study of selected
                                  first-row hydrides . . . . . . . . . . . 137--147
               R. G. Selsby and   
                  C. Machin and   
                M. L. Hernandez   A semi-empirical MO theory for
                                  ionization potentials and electron
                                  affinities . . . . . . . . . . . . . . . 149--161
                   K. Yonei and   
                   J. Goodisman   Accurate Thomas--Fermi--Dirac
                                  calculations for diatomic systems  . . . 163--178
                   J. D. Memory   A suggestion concerning the role of the
                                  L-region in carcinogenesis by polycyclic
                                  hydrocarbons . . . . . . . . . . . . . . 179--179
           Joyce J. Kaufman and   
                   Ellen Kerman   Conformational profile of nalorphine by
                                  PCILO calculations . . . . . . . . . . . 181--184
                Dennis Caldwell   Book Review: \booktitleTheory of
                                  orientation and stereoselection. Author:
                                  Kenichi Fukui. Published by:
                                  Springer-Verlag, Berlin-Heidelberg-New
                                  York, 1975. Price: \$18.10. No. of
                                  pages: 134}  . . . . . . . . . . . . . . 185--185
                      Anonymous   Announcements  . . . . . . . . . . . . . 187--187
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 11, Number 2, February, 1977

         Harold V. McIntosh and   
        Michael Hehenberger and   
          Rodolfo Reyes-Sanchez   Lattice dynamics with second-neighbor
                                  interactions. III. Green's matrix  . . . 189--211
                  A. Liakus and   
                   G. A. Gallup   A double self-consistent-field method
                                  for electron correlation: Applications
                                  to LiH, H$_2$O, and cyclopropane . . . . 213--231
         Michal Jaszu\'nski and   
              Andrzej J. Sadlej   Analytic techniques for the coupled
                                  multiconfiguration SCF perturbation
                                  theory . . . . . . . . . . . . . . . . . 233--245
    Grzegorz Cha\lasi\'nski and   
         Bogumi\l Jeziorski and   
            Krzysztof Szalewicz   On the convergence properties of the
                                  Rayleigh--Schrödinger and the
                                  Hirschfelder--Silbey perturbation
                                  expansions for molecular interaction
                                  energies . . . . . . . . . . . . . . . . 247--257
                  J. Fabian and   
           G. Tröger-Naake   MO--LCAO-calculations on polymethines.
                                  V. PPP-type calculations and
                                  configuration analyses of simple
                                  prototype dyes in terms of molecular
                                  subsystems . . . . . . . . . . . . . . . 259--269
            R. Carbó and   
               J. M. Fornos and   
     J. A. Hernández and   
                        F. Sanz   Electrostatic corrections to extended
                                  Hückel theory . . . . . . . . . . . . . . 271--276
                 Luc Lathouwers   Parseval's identity for biorthonormal
                                  systems  . . . . . . . . . . . . . . . . 277--281
                   G. Howat and   
                   M. Trsic and   
                   O. Goscinski   Geometric approximation for molecular
                                  polarizabiities  . . . . . . . . . . . . 283--292
                    R. Lochmann   Calculation of intermolecular
                                  interactions within the PCILO framework
                                  using fixed wave-functions . . . . . . . 293--300
               A. Hardisson and   
                R. Lefebvre and   
                F. Mauricio and   
                     S. Velasco   The interference in the decay of two
                                  $\frac{1}{2}$ spins in a molecular
                                  medium, studied by the Nakajima--Zwanzig
                                  technique  . . . . . . . . . . . . . . . 301--315
             H. Ågren and   
                S. Svensson and   
                 U. I. Wahlgren   A basis set investigation for the oxygen
                                  1s ionization potential in H$_2$O  . . . 317--324
               M. Blakemore and   
                G. A. Evans and   
                      J. Hyslop   A numerical integration scheme for
                                  iterative calculations on atomic systems 325--339
                      T. K. Lim   The role of double antisymmetrization    341--348
                J. Delhalle and   
                    S. Delhalle   Computation of the electronic density of
                                  states distributions of stereoregular
                                  polymers . . . . . . . . . . . . . . . . 349--358
               M. R. Kibler and   
                      G. Grenet   Clebsch--Gordan coefficients for chains
                                  of groups of interest in quantum
                                  chemistry. II. The chain ${\rm SU}(2)
                                  \supset D^\prime_\infty \supset
                                  D^\prime_4 \supset D^\prime_2$ . . . . . 359--379
                      Anonymous   Announcement . . . . . . . . . . . . . . 380--380
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 11, Number 3, March, 1977

             C. Duprez-Quesnoit   Etude Quantique du Pouvoir Rotatoire
                                  Naturel et de la Biréfringence
                                  Gyrotropique dans un Cristal . . . . . . 381--391
                      T. K. Lim   The symmetric groups and the
                                  Waller--Hartree spin-free method . . . . 393--398
           Thomas D. Bouman and   
          Charles D. Duncan and   
                   Carl Trindle   Group theory and reaction mechanisms:
                                  Permutation theoretic prediction and
                                  computational support for pseudorotation
                                  modes in C$_2$H and C$_5$H
                                  rearrangements . . . . . . . . . . . . . 399--413
                 M. Sanchez and   
                  R. Daudel and   
                P. D. Dacre and   
                 R. McWeeny and   
                    S. Kwun and   
                   C. Valdemoro   Using group (or Loge) functions to
                                  explore the transferability of chemical
                                  bonds  . . . . . . . . . . . . . . . . . 415--425
                R. Lochmann and   
                  H.-J. Hofmann   PCILO Calculations on charge transfer
                                  complexes  . . . . . . . . . . . . . . . 427--433
              R. C. Rastogi and   
                      N. K. Ray   The floating spherical Gaussian orbital
                                  model and shape of B$_2$H$_5$ ion  . . . 435--440
                   Roy Kari and   
              Imre G. Csizmadia   The energetic effects of $p$, $d$, and
                                  $f$ Gaussian polarization functions on
                                  closed-shell AH$_n$ oxygen and sulfur
                                  hydrides . . . . . . . . . . . . . . . . 441--450
                G. Hadinger and   
                  N. Bessis and   
                      G. Bessis   Matrix elements and their selection
                                  rules from ladder operator
                                  considerations . . . . . . . . . . . . . 451--472
                   O. Tapia and   
                     E. Poulain   Environmental effects on hydrogen bonded
                                  systems: A quantum chemical study of
                                  proton relay model systems . . . . . . . 473--484
           Joyce J. Kaufman and   
            Walter S. Koski and   
                     David Peat   A systems and control theoretic approach
                                  to dynamic neurotransmitter balance:
                                  Normal, abnormal, and ``catastrophic''   485--503
   Jaroslav Koutecký and   
             Alexandre Laforgue   Second quantization for systems with a
                                  constant number of particles in the
                                  Dirac notation . . . . . . . . . . . . . 505--523
                      Anonymous   Announcements  . . . . . . . . . . . . . 524--524
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 11, Number 4, April, 1977

               Sambhu Datta and   
               F. S. Richardson   Magneto-optical properties of a spinless
                                  particle moving in a harmonic potential  525--542
             I. B. Bersuker and   
             S. S. Budnikov and   
                 B. A. Leizerov   Semi-quantitative and semi-empirical
                                  versions in the quasi-relativistic
                                  SCF--MO--LCAO methods: Numerical
                                  calculations for (PtCl$_6$)$^{2-}$ . . . 543--559
                   A. Schmelzer   Equivalent spherical harmonics . . . . . 561--576
             Eugene S. Kryachko   Permutational symmetry of reduced
                                  density matrices . . . . . . . . . . . . 577--589
              John C. Schug and   
        Byron H. Lengsfield and   
                 Dana A. Brewer   Calculation of molecular electronic
                                  spectra by projected-unrestricted
                                  Hartree--Fock theory . . . . . . . . . . 591--604
                   E. E. Weltin   Direct minimization of the energy by
                                  simultaneous variation of parameters in
                                  nonorthogonal basis functions. II. Real
                                  STOS for first row atoms . . . . . . . . 605--611
              Michel Dupuis and   
                  Harry F. King   Molecular symmetry and closed-shell SCF
                                  calculations. I  . . . . . . . . . . . . 613--625
                 C. Trindle and   
                S. N. Datta and   
                   T. D. Bouman   Nonrigid molecule effects on the energy
                                  levels of XeF$_6$  . . . . . . . . . . . 627--664
                  R. Daudel and   
             M. E. Stephens and   
            I. G. Csizmadia and   
                C. Kozmutza and   
                   E. Kapuy and   
                  J. D. Goddard   Theory of lone pairs. II. A moment
                                  analysis of localized molecular orbitals
                                  in ten-electron hydrides . . . . . . . . 665--683
                 G. S. Chandler   Hulthén and Slater type $2d$ functions in
                                  some excited configurations of sulphur
                                  and phosphorus . . . . . . . . . . . . . 685--694
             H. T. Toivonen and   
                 P. Pyykkö   Relativistic molecular orbitals for the
                                  double group D$_{3h}$  . . . . . . . . . 695--700
                 A. Pullman and   
                A-M. Armbruster   Erratum  . . . . . . . . . . . . . . . . 701--701
                      Anonymous   Announcements  . . . . . . . . . . . . . 703--703
                      Anonymous   Announcements  . . . . . . . . . . . . . 704--704
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 11, Number 5, May, 1977

               H. P. Figeys and   
               P. Geerlings and   
                 C. Van Alsenoy   Rotational invariance of INDO theories
                                  including $d$-orbitals into the basis
                                  set  . . . . . . . . . . . . . . . . . . 705--713
       Eduardo V. Ludeña   Atomic SCF loge localized wave functions 715--723
                 M. P. Guse and   
                R. J. Blint and   
                     A. B. Kunz   Potential energy curves for NiH and
                                  NiH$_2$  . . . . . . . . . . . . . . . . 725--732
          Lawrence V. Haley and   
              Hendrik F. Hameka   Calculation of molecular electric
                                  polarizabilities and dipole moments. II.
                                  The LiH molecule . . . . . . . . . . . . 733--741
            K. H. Thunemann and   
             J. Römelt and   
          S. D. Peyerimhoff and   
                  R. J. Buenker   A study of the convergence in iterative
                                  natural orbital procedures . . . . . . . 743--752
                   K. K. Sharma   Additivity model for calculations of UHF
                                  spin densities and charge densities in
                                  some methyl-substituted radical anions   753--758
               S. C. Mathur and   
                D. C. Singh and   
                   B. Kumar and   
                       S. Mitra   Two-parameter $\omega$-technique for MO
                                  calculations . . . . . . . . . . . . . . 759--766
                Alan Hinchliffe   The electronic structure and properties
                                  of pyrazine, its cation, and anion . . . 767--773
                G. A. Petersson   The pairwise correlated generalized
                                  valence bond model of electronic
                                  structure. II. A simple physical model
                                  for electron correlation . . . . . . . . 775--812
                  J. Paldus and   
                B. G. Adams and   
            J. \vCí\vzek   Application of graphical methods of spin
                                  algebras to limited CI approaches. I.
                                  Closed shell case  . . . . . . . . . . . 813--848
                B. G. Adams and   
                  J. Paldus and   
            J. \vCí\vzek   Application of graphical methods of spin
                                  algebras to limited CI approaches. II. A
                                  simple open shell case . . . . . . . . . 849--867
        Bernard J. Laurenzi and   
                  Alan Flamberg   Electronic computation of first-order
                                  wave functions using Green's functions   869--880
                Saul T. Epstein   Perturbation theory within the variation
                                  method . . . . . . . . . . . . . . . . . 881--884
              J. W. Johnson and   
                 R. D. Poshusta   Lower bound molecular orbitals for H,
                                  HeH$^{++}$, and H  . . . . . . . . . . . 885--894
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 11, Number 6, June, 1977

          Jean-Louis Calais and   
              Osvaldo Goscinski   Preface  . . . . . . . . . . . . . . . . 895--895
                      L. Jansen   P.-O. Löwdin's scientific and other
                                  activities . . . . . . . . . . . . . . . 897--905
                  A. J. Coleman   The convex structure of electrons  . . . 907--916
         Richard J. S. Crossley   On Löwdin's projection operators for
                                  angular momentum. I  . . . . . . . . . . 917--929
                        D. Grau   An application of the Brillouin--Löwdin
                                  perturbation expansion: Lower bounds to
                                  the energy eigenvalues of the rigid
                                  rotator in an electric field . . . . . . 931--941
                Bruno Klahn and   
               Werner A. Bingel   Completeness and linear independence of
                                  basis sets used in quantum chemistry . . 943--957
          Paul E. S. Wormer and   
                Fred Mulder and   
              Ad Van Der Avoird   Quantum theoretical calculations of van
                                  der Waals interactions between
                                  molecules. Anisotropic long range
                                  interactions . . . . . . . . . . . . . . 959--970
                    Jack Simons   A survey of some theoretical studies of
                                  negative ions  . . . . . . . . . . . . . 971--978
               A. Hardisson and   
                F. Mauricio and   
                     S. Velasco   Absorption line shape of two coupled
                                  oscillators decaying in two different
                                  mediums  . . . . . . . . . . . . . . . . 979--989
                 Peter Linz and   
                  Tien Chi Chen   Exact eigenvalues for the Coulomb
                                  potential with cut-off . . . . . . . . . 991--1000
                  Leon L. Combs   A linear combination of molecular
                                  orbital formalism  . . . . . . . . . . . 1001--1004
           Joyce J. Kaufman and   
          Herbert E. Popkie and   
            Harry J. T. Preston   Ab-initio and approximately rigorous
                                  calculations on small, medium, and large
                                  systems  . . . . . . . . . . . . . . . . 1005--1015
           Henryk Chojnacki and   
             Zbigniew Laskowski   Dynamic potential barrier and tunneling  1017--1020
                   M. Dugay and   
                     G. Debarge   AMOS and insulator-to-metal transitions  1021--1033
              F. M. Mueller and   
                    H. W. Myron   Point-group symmetry and transition
                                  metal superconductivity: Nb Mo Tc alloys 1035--1041
                 Harrison Shull   Book Review: \booktitleQuantum science.
                                  Methods and structure. Edited by J.-L.
                                  Calais, O. Goscinski, J. Linderberg, and
                                  Y. Öhrn. Plenum Press, New York, 1976.
                                  595 pages. Price: \$49.50} . . . . . . . 1043--1043
                 Harrison Shull   Book Review: \booktitleQuantum mechanics
                                  of molecular conformations. Edited by
                                  Bernard Pullman. John Wiley & Sons,
                                  London, 1976. 412 pages. Price: \pounds
                                  16.00 (\$30.00)} . . . . . . . . . . . . 1045--1045
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii


International Journal of Quantum Chemistry
Volume 12, Number 1, July, 1977

                  H. P. Roy and   
                   A. Gupta and   
                P. K. Mukherjee   Coupled Hartree--Fock calculation of
                                  static dipole polarizations of
                                  open-shell ions  . . . . . . . . . . . . 1--9
                 K. A. Chao and   
             F. A. Oliveira and   
         R. O. De Cerqueira and   
                Norberto Majlis   The AMO method at small internuclear
                                  distances  . . . . . . . . . . . . . . . 11--17
                  Noboru Suzuki   Generalized Jansen's perturbation theory
                                  for exchange interactions between aroms
                                  or molecules . . . . . . . . . . . . . . 19--28
              Franco Biondi and   
            Oriano Salvetti and   
              A. Go\l\kebiewski   Formulas for evaluation of expectation
                                  values of monoelectric operators with
                                  modified Gaussian functions  . . . . . . 29--34
                  M. K. Ali and   
               William J. Meath   On the convergence of one centre partial
                                  wave treatments for diatomic molecules.
                                  H ($1s \sigma_g$) and Coulomb versus
                                  electron exchange intermolecular forces  35--59
              Philip George and   
           Mendel Trachtman and   
          Alistair M. Brett and   
                Charles W. Bock   Correlation energy contributions to
                                  reaction heats . . . . . . . . . . . . . 61--81
           Richard E. Brown and   
                     S. Larsson   Correlation effects to the expectation
                                  values of atomic systems . . . . . . . . 83--92
              P. Lazzeretti and   
                      R. Zanasi   Calculations of the magnetic shielding
                                  constants of heavy nuclei in polyatomic
                                  molecules  . . . . . . . . . . . . . . . 93--103
               S. R. Gardre and   
               P. T. Narasimhan   Electron momentum distributions from
                                  valence-bond wave functions  . . . . . . 105--113
                   D. Gervy and   
                   G. Verhaegen   Simplified methods for ab initio
                                  calculations. The valence states of
                                  CH$_2$ and CH  . . . . . . . . . . . . . 115--131
            John D. Goddard and   
              Imre G. Czizmadia   A study of molecular one-electron
                                  properties in terms of localized
                                  molecular orbital components . . . . . . 133--143
                Lalit Kumar and   
       Hendrik J. Monkhorst and   
                Jens Oddershede   Electronic-structure studies of solides.
                                  V. Rigorous Hartree--Fock treatment of
                                  metallic hydrogen using a plane-wave
                                  basis  . . . . . . . . . . . . . . . . . 145--160
             Jan Linderberg and   
                Yngve Öhrn   State vectors and propagators in
                                  many-electron theory. A unified approach 161--191
              Sharon Cherng and   
                  Paul Westhaus   A note on the importance of $d$ orbitals
                                  in the calculation of effective
                                  interactions and the excitation spectra
                                  of atoms and molecules . . . . . . . . . 193--205
                  J. Mrozek and   
              A. Go\l\kebiewski   SCF scheme for excited states and
                                  analysis of the orbital relaxation
                                  effect for H$_2$O and FNO  . . . . . . . 207--213
                D. N. Nanda and   
               P. T. Narasimhan   On invariance requirements in
                                  approximate SCF MO Theory  . . . . . . . 215--223
                 R. D. Poshusta   Tetrahedral Gaussian Lobe Functions  . . 225--226
                    Jack Simons   A Note on Differences Between
                                  Operator-Level and Function-Level
                                  Equations of Motion  . . . . . . . . . . 227--229
                 Ragnar Ahlberg   Book Review: \booktitleHandbook of
                                  atomic data. S. Fraga, I. Karwowski, and
                                  K. M. S. Sexena. Elsevier Scientific
                                  Publishing Company, Amsterdam, Oxford,
                                  New York, 1976. 551 pp. Price: \$74} . . 231--231
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 12, Number 2, August, 1977

            Y. U. E. Perlin and   
         S. H. N. Gifeisman and   
                 Pham Van Quyet   Perturbation theory in the path-integral
                                  representation and its application to
                                  some simple quantum systems  . . . . . . 233--246
                P. G. Mezey and   
                   K. Yates and   
        G. Theodorakopoulos and   
                I. G. Csizmadia   Uniform quality Gaussian basis sets for
                                  organo-silicon compounds . . . . . . . . 247--254
                    D. J. Klein   Variational localized-site cluster
                                  expansions. VI. General theory revisited 255--271
  M. A. Garcíaa-bach and   
                    D. J. Klein   Variational localized-site cluster
                                  expansions. VII. Higher ansätze and the
                                  linear Heisenberg model  . . . . . . . . 273--289
                D. J. Klein and   
       M. A. García-Bach   Variational localized-site cluster
                                  expansions. VIII. Projection of spin
                                  symmetries . . . . . . . . . . . . . . . 291--303
               M. Blakemore and   
                G. A. Evans and   
                      J. Hyslop   Variation--iteration solution of the
                                  Hartree--Fock equations for atomic
                                  systems  . . . . . . . . . . . . . . . . 305--315
                 N. F. Stepanov   On the Kashiwagi--Sasaki generalization
                                  of the Löwdin orthogonalization and the
                                  inverse vibrational problem  . . . . . . 317--326
           V. A. Kuprievich and   
                 V. E. Klymenko   Modified one-electron Hamiltonian method
                                  in the MC SCF theory . . . . . . . . . . 327--334
                  P. Csavinszky   Investigation of the convergence of an
                                  expansion of the screening-charge
                                  density for impurity ions in
                                  semiconductors . . . . . . . . . . . . . 335--342
                Carlos F. Bunge   Reduced first order density matrix for
                                  the Be ground state  . . . . . . . . . . 343--353
          Alan C. Hopkinson and   
                Min H. Lien and   
                Keith Yates and   
              Imre G. Csizmadia   A non-empirical molecular orbital study
                                  of valence tautomers of C$_2$H$_3$N  . . 355--368
                   Ruben Pauncz   Branching diagram and Serber-type spin
                                  functions. Algorithms for their
                                  construction and special properties  . . 369--382
          Diana Guenzburger and   
               Bruno Maffeo and   
                   Sven Larsson   Electronic structure calculation of
                                  [Fe(CN)$_6$]$^{-3}$ by the SCF--MS
                                  X$\alpha$ method: Study of optical
                                  transitions, X-ray photoelectron
                                  spectrum, and Mössbauer isomer shifts . . 383--396
      Flemming Jòrgensen   Orthonormalization, polar decomposition,
                                  and transformation to an effective
                                  Hamiltonian  . . . . . . . . . . . . . . 397--426
                   Gene Barnett   Comments on excited state
                                  polarizabilities of molecules  . . . . . 427--429
                      Anonymous   Announcement . . . . . . . . . . . . . . 431--431
                      Anonymous   Announcement . . . . . . . . . . . . . . 432--432
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 12, Number 3, September, 1977

        Maria St\ke\'slicka and   
                 B. Stankiewicz   Localized states in a simple cubic
                                  crystal via the next-nearest neighbor
                                  approximation  . . . . . . . . . . . . . 433--441
                 Ragnar Ahlberg   Convergence properties of generalized
                                  inner projections to dynamic
                                  polarizabilities . . . . . . . . . . . . 443--447
          Hiroshi Kashiwagi and   
               Toshikazu Takada   Test of an integral approximation scheme
                                  based on semiorthogonalized orbitals in
                                  LCAO SCF MO CI calculations of
                                  naphthalene  . . . . . . . . . . . . . . 449--456
              E. König and   
                      S. Kremer   The concept of fractional parentage for
                                  arbitrary molecular point groups . . . . 457--469
        Harry J. T. Preston and   
               Joyce J. Kaufman   MS--X$\alpha$ calculations of the
                                  electron affinities and ionization
                                  potentials of some heavy metals and
                                  their hydrides and fluorides . . . . . . 471--484
                 G. V. Wolf and   
             D. S. Farberov and   
             V. P. Shirokovskii   Vanadium monoxide energy-spectrum
                                  calculation using the
                                  augmented-plane-wave and Green's
                                  function methods . . . . . . . . . . . . 485--494
                 S. G. Christov   Collision theory treatment of
                                  monomolecular and bimolecular gas
                                  reactions  . . . . . . . . . . . . . . . 495--503
                V. Kothekar and   
                       S. Dutta   Molecular orbital calculations of metal
                                  ion interaction with nucleic acid bases.
                                  I. Binding of Cu(II) with adenine,
                                  guanine, uracil, and cytosine  . . . . . 505--514
           G. F. Tantardini and   
                   M. Simonetta   Ab initio valence bond calculations.
                                  VII. HF, HF$^+$, and H$_2$F$^+$  . . . . 515--525
               R. G. Selsby and   
                  Alec Grimison   A semi-empirical MO theory for
                                  ionization potentials and electron
                                  affinities. II. Vertical and adiabatic
                                  values, benzenoid and nonbenzenoid
                                  aromatic hydrocarbons, and conjugated
                                  molecules with heteroatoms . . . . . . . 527--544
        Alain Pellégatti   Simple extended STO basis sets. Helium   545--547
            Delano P. Chong and   
                 Yuuzi Takahata   Perturbation corrections to Koopmans'
                                  theorem. IV. Energy-shifted perturbation
                                  theory . . . . . . . . . . . . . . . . . 549--559
              S. R. Samanta and   
                      M. A. Ali   Perturbation treatment of the
                                  Hartree--Fock equations of $1s 2p 3s$
                                  $^4P^\theta$ state of the lithium
                                  isoelectronic sequence . . . . . . . . . 561--568
             P. N. Careless and   
                   D. Hyatt and   
                     L. Stanton   Removal of singularities in the
                                  numerical integrals for an STO basis set 569--578
             B. Lévy and   
                    G. Berthier   Relationship between orthogonalization
                                  and orbital localization procedures  . . 579--590
                      Anonymous   Announcements  . . . . . . . . . . . . . 591--591
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

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

            Hsing Hua Huang and   
                 Ali H. Pakiari   Floating spherical Gaussian orbital
                                  open-shell calculations on the
                                  four-electron H$_4$ system . . . . . . . 593--608
                 Stephen Wilson   Diagrammatic perturbation theory:
                                  Potential curves for the ground state of
                                  the carbon monoxide molecule . . . . . . 609--622
           Kathleen Collard and   
                 George G. Hall   Orthogonal trajectories of the electron
                                  density  . . . . . . . . . . . . . . . . 623--637
             B. Guha Niyogi and   
            D. C. Mukherjee and   
               A. B. Sannigrahi   Effect of semi-empirical parameters on
                                  the simple random-phase approximation
                                  calculations of conjugated hydrocarbons  639--654
            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
   K. A. R. Sundaram Srinivasan   Conformational energy map for a pair of
                                  peptide units using the bond
                                  polarisability method  . . . . . . . . . 671--681
         Nelson H. F. Beebe and   
                 Jan Linderberg   Simplifications in the generation and
                                  transformation of two-electron integrals
                                  in molecular calculations  . . . . . . . 683--705
         Nelson H. F. Beebe and   
                 Jan Linderberg   Simplifications in the Two-Electron
                                  Integral Array in Molecular Calculations 683--705
       Marcy E. Rosenkrantz and   
            Daniel D. Konowalow   The MT X$\alpha_R$ method. The
                                  determination and use of ``molecular''
                                  $\alpha$ values in molecular multiple
                                  scattering X$\alpha$ calculations  . . . 707--719
                H. Essén   The physics of the Born--Oppenheimer
                                  approximation  . . . . . . . . . . . . . 721--735
         Rodney J. Bartlett and   
             Stephen Wilson and   
                David M. Silver   Third-order many-body perturbation
                                  theory for the ground state of the
                                  carbon monoxide molecule . . . . . . . . 737--757
                N. Moiseyev and   
                 J. Katriel and   
                     C. Trindle   A weakly bound, quantum-mechanical
                                  Buridan's ass  . . . . . . . . . . . . . 759--763
                  D. Firsht and   
                   B. T. Pickup   On convergence in many-shell SCF theory  765--776
              W. Kutzelnigg and   
                 A. Meunier and   
             B. Lévy and   
                    G. Berthier   On the dependence of the energy given by
                                  a CI limited to double substitutions
                                  with respect to the number of electrons  777--779
                J. Hendekovi\'c   Hermitian form of the secular equation
                                  in the complex molecular orbitals method 781--783
                      Anonymous   Announcements  . . . . . . . . . . . . . 784--784
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 12, Number 5, November, 1977

            G. Kne\vzevi\'c and   
            M. Marinkovi\'c and   
                   B. To\vsi\'c   On some specific properties of systems
                                  endowed with dipole--dipole interactions 785--794
                    R. Lochmann   Problems of the calculation of
                                  intermolecular interactions on complexes
                                  with strong delocalized $\pi$-bonds
                                  within the PCILO framework . . . . . . . 795--803
                     Th. Weller   PCILO calculations on hydrogen bonded
                                  complexes. Dimers involving second row
                                  atoms  . . . . . . . . . . . . . . . . . 805--811
               S. Noor Mohammad   Selected valence electron SCF MO
                                  calculations on alkali metal diatomics   813--825
             Peter Scharfenberg   A new algorithm for the symmetric
                                  (Löwdin) orthonormalization . . . . . . . 827--839
                    R. Lochmann   PCILO calculations on hydrogen bonded
                                  complexes  . . . . . . . . . . . . . . . 841--850
                    R. Lochmann   Calculation of molecular crystals within
                                  the PCILOCC framework  . . . . . . . . . 851--858
              Kiyoshi Nishikawa   Exact calculations of Franck--Condon
                                  overlaps and of matrix elements of some
                                  potentials by means of the coherent
                                  state representation . . . . . . . . . . 859--873
        J. \vCí\vzek and   
                      J. Paldus   An algebraic approach to bound states of
                                  simple one-electron systems  . . . . . . 875--896
                  M. K. Ali and   
                    W. J. Meath   On the convergence of one-centre partial
                                  wave treatments for diatomic molecules.
                                  II. Heteronuclear one-electron diatomic
                                  molecules using the $1s\sigma$,
                                  $2s\sigma$, $3s\sigma$, $2p\sigma$,
                                  $3p\sigma$, and $3p\sigma$ states of
                                  HeH$^{++}$ as models . . . . . . . . . . 897--914
             N. I. Lazukova and   
              V. A. Gubanov and   
                  V. G. Mokerov   Electronic absorption spectra of
                                  V$_2$O$_5$ . . . . . . . . . . . . . . . 915--923
                  D. K. Rai and   
                       J. Ladik   Breit-type three-electron equation in
                                  the Pauli approximation  . . . . . . . . 925--935
          Herbert E. Popkie and   
               Joyce J. Kaufman   Molecular calculations with the MODPOT,
                                  VRDDO, and MODPOT /VRDDO procedures. IV.
                                  Boron hydrides and carboranes  . . . . . 937--961
                   G. Howat and   
                   M. Trsic and   
                   O. Goscinski   Differential scaling of $\sigma$ and
                                  $\pi$ orbitals, and the geometric
                                  approximation for molecular
                                  polarizabilities . . . . . . . . . . . . 963--965
                  Leon L. Combs   Book Review: \booktitleElectron
                                  Correlation in Small Molecules. A. C.
                                  Hurley. Academic Press, London, England,
                                  1976. VIII + 276 pp. Price: \pounds
                                  10.50  . . . . . . . . . . . . . . . . . 967--967
                  Leon L. Combs   Book Review: \booktitleIntroduction to
                                  the Electron Theory of Small Molecules.
                                  A. C. Hurley. Academic Press, London,
                                  England, 1976. X + 329 pp. Price:
                                  \pounds 12.00  . . . . . . . . . . . . . 967--968
                      Anonymous   Announcements  . . . . . . . . . . . . . 969--969
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 12, Number 6, December, 1977

             A. G. Makhanek and   
             V. S. Korolkov and   
                  A. F. Fedorov   Laplace transform method in two-photon
                                  spectroscopy theory  . . . . . . . . . . 971--983
               F. A. Matsen and   
              T. L. Welsher and   
                       B. Yurke   Spin-free quantum chemistry. XIX.
                                  Particle-hole and pairing symmetries . . 985--999
               F. A. Matsen and   
                  T. L. Welsher   Spin-Free quantum chemistry. XX. The
                                  alternancy quantum number  . . . . . . . 1001--1015
              E. König and   
                      S. Kremer   Irreducible tensor operator methods in
                                  strong-field coupling  . . . . . . . . . 1017--1031
                      H. Kummer   About the relationship between some
                                  necessary conditions for
                                  $N$-representability . . . . . . . . . . 1033--1038
               John E. Harriman   A comparison of geometric methods with
                                  other methods for the characterization
                                  of density matrices  . . . . . . . . . . 1039--1048
                      Anonymous   Announcement . . . . . . . . . . . . . . 1049--1049
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 12, Number S4, January 9--12, 1977

      Albert Szent-Györgyi   Welcoming remarks  . . . . . . . . . . . 1--1
                     B. Pullman   Contribution of quantum-mechanical
                                  computations to the elucidation of the
                                  solution structure of tRNA by NMR
                                  techniques . . . . . . . . . . . . . . . 3--10
               M. Sundaralingam   Non-Watson--Crick base pairs in
                                  ribonucleic acids  . . . . . . . . . . . 11--23
                     D. W. Urry   Polypeptide models for membrane
                                  permeation by cations and their
                                  relevance to biomembrane depolarization  25--41
                 Anil Saran and   
          Chanchal K. Mitra and   
                Bernard Pullman   Molecular orbital studies on nucleoside
                                  Antibiotics. I. Conformation of C-C
                                  linked antibiotics, formycin and
                                  showdomycin  . . . . . . . . . . . . . . 43--54
         János Ladik and   
        Sándor Suhai and   
                 Peter Otto and   
              Thomas C. Collins   Estimation of the band structure of DNA
                                  on the basis of an ab initio SCF LCAO
                                  band structure of polycytosine . . . . . 55--63
        Tadayoshi Nakashima and   
             John R. Jungck and   
              Sidney W. Fox and   
                 E. Lederer and   
                      B. C. Das   A test for randomness in peptides
                                  isolated from a thermal polyamino acid   65--72
           Daniel A. Kleier and   
            William N. Lipscomb   Molecular orbital study of polypeptides.
                                  Conformational and electronic structure
                                  of polyglycine . . . . . . . . . . . . . 73--86
             George R. Pack and   
                  Gilda H. Loew   The origins of sequence specificity of
                                  ethidium nucleic acid intercalation  . . 87--96
      V. Renugopalakrishnan and   
                  A. Khaled and   
                 K. Okamoto and   
                     D. W. Urry   Nuclear magnetic resonance and
                                  conformational energy calculations of
                                  repeat peptides of tropoelastin:
                                  Correlation of $^1$J($^{15}$N--$^1$H)
                                  with nonplanarity of peptide moiety  . . 97--110
             H. J. R. Weintraub   Conformational energy calculations on
                                  anticonvulsant drugs . . . . . . . . . . 111--125
          Arthur McB. Block and   
              Elvira Cuevas and   
                   Ram S. Lamba   Auxin structure--activity relationship.
                                  Preliminary results of studies of
                                  chemical control of an ecosystem in its
                                  steady state . . . . . . . . . . . . . . 127--133
                 Shlomo Nir and   
       Ramon Garduño and   
                Robert Rein and   
        Yves Coeckelenbergh and   
         Robert D. Macelroy and   
                   John T. Egan   Display, manipulation, and simulation of
                                  macromolecules . . . . . . . . . . . . . 135--141
                 R. D. Harcourt   Valence formulas for the Fe(II)O$_2$
                                  linkage of oxyhemoglobin and cytochrome
                                  P-450-dependent mono--oxygenases . . . . 143--153
            Arnold H. Nevis and   
               Arun K. Majumdar   State space representation of nerve
                                  excitation . . . . . . . . . . . . . . . 155--160
                 Donald B. Boyd   MINDO/3 Study of $N$-Substituted
                                  Monocyclic $\beta$-Lactam Structures . . 161--167
                      R. Daudel   Recent progress in chemical
                                  carcinogenesis . . . . . . . . . . . . . 169--177
      Albert Szent-Györgyi   Protein radicals, regulations, and
                                  cancer . . . . . . . . . . . . . . . . . 179--184
           Per-Olov Löwdin   Some current models of carcinogenesis    185--196
       Ramon Garduño and   
                Robert Rein and   
               John T. Egan and   
        Yves Coeckelenbergh and   
             Robert D. Macelroy   Purine-purine base pairs and the origin
                                  of transversion-type mutation  . . . . . 197--204
              Colin Thomson and   
               David Provan and   
                    Susan Clark   Quantum-mechanical investigations of
                                  unstable intermediates relevant to the
                                  mechanism of chemical carcinogenesis by
                                  $N$-alkylnitrosamines  . . . . . . . . . 205--215
             Suheil F. Abdulnur   The interaction of methylglyoxal with
                                  methylamine and the triplet state  . . . 217--223
              Gilda H. Loew and   
      Leonard M. Hjelmeland and   
             Robert F. Kirchner   Models for the enzymatically active
                                  state of cytochrome p-450  . . . . . . . 225--244
        Hans-Dieter Höltje   Interaction energy calculations on
                                  interactions between pharmacon models
                                  and ionic receptor site models . . . . . 245--252
            Harel Weinstein and   
                    Roman Osman   Models for molecular mechanisms in
                                  drug--receptor interactions. Serotonin
                                  and 5-hydroxyindole complexes with
                                  imidazolium cation . . . . . . . . . . . 253--268
         Ramaswamy H. Sarma and   
              Steven S. Danyluk   Conformational properties of nucleic
                                  acids in solution  . . . . . . . . . . . 269--276
                 S. J. Webb and   
                     R. Lee and   
                 M. E. Stoneham   Possible viral involvement in human
                                  mammary carcinoma: A microwave and
                                  laser-Raman study  . . . . . . . . . . . 277--284
           M. Sundaralingam and   
                   N. Yathindra   Probing possible left-and right-handed
                                  polynucleotide helical conformations
                                  from n-h plots. Glycosyl and backbone
                                  torsional variation on handedness of
                                  helix  . . . . . . . . . . . . . . . . . 285--303
             Pill-Soon Song and   
               Chen-An Chin and   
              Iwao Yamazaki and   
                   Hiroaki Baba   Excited states of photobiological
                                  receptors. II. Chlorophylls,
                                  phytochrome, and stentorin . . . . . . . 305--315
             Peter Politzer and   
              Kenneth C. Daiker   A comparative analysis of the
                                  electrostatic potentials of some
                                  polycyclic aromatic hydrocarbons . . . . 317--325
            Alberte Pullman and   
        Hél\`ene Berthod   An ab initio study of a nucleoside:
                                  Uridine  . . . . . . . . . . . . . . . . 327--336
     Marie-Madeleine Rohmer and   
              Michael Barry and   
               Alain Dedieu and   
                 Alain Veillard   End-on versus side-on coordination of
                                  dioxygen: An ab initio calculation for
                                  peroxotitaniumporphyrin  . . . . . . . . 337--342
                J. D. Petke and   
    Ralph E. Christoffersen and   
         Gerald M. Maggiora and   
              Lester L. Shipman   Ab initio calculations on large
                                  molecules using molecular fragments.
                                  SCF-MO-CI Studies on low-lying singlet
                                  and triplet states of pyrazine . . . . . 343--355
           Richard E. Brown and   
           Alfredo M. Simas and   
                   Roy E. Bruns   A molecular orbital study of the
                                  chloramphenicol family of drugs: A
                                  preliminary report . . . . . . . . . . . 357--362
               Laura Eisenstein   Dynamics of CO binding to heme proteins  363--374
               Joyce J. Kaufman   Theoretical approaches to pharmacology   375--412
                   R. H. Davies   A steady-state model of drug--receptor
                                  interaction in vivo applied to
                                  antagonists of the $\beta$-adrenergic
                                  receptor . . . . . . . . . . . . . . . . 413--442
               Bruno Linder and   
              David A. Rabenold   On the attraction between linear chain
                                  molecules and the many-body problem  . . 443--449
                 Peter Otto and   
        Sándor Suhai and   
             János Ladik   Ab initio supermolecule study of charge
                                  transfer in the glyoxal--formamide and
                                  in the H$_2$ S--formamide systems  . . . 451--457
             Subhash V. Talekar   Temperature dependence of activation
                                  energies for self-diffusion of water and
                                  of alkali ions in aqueous electrolyte
                                  solutions. A model for ion selective
                                  behavior of biological cells . . . . . . 459--469
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmi

International Journal of Quantum Chemistry
Volume 12, Number S11, January 16--22, 1977

                      Anonymous   Walter Heitler . . . . . . . . . . . . . 1--2
                      Anonymous   Erich Hückel  . . . . . . . . . . . . . . 3--3
                      Anonymous   Lebenslauf von Friedrich Hund  . . . . . 5--10
          Carl-Henric Nauckhoff   Introductory remarks . . . . . . . . . . 11--14
               Harold P. Hanson   Welcoming remarks  . . . . . . . . . . . 15--16
               E. Bright Wilson   Impact of the Heitler-London hydrogen
                                  molecule paper on chemistry  . . . . . . 17--28
                 Robert G. Parr   Erich Hückel and Friedrich Hund ---
                                  Pioneers in quantum chemistry  . . . . . 29--37
                  K. H. Johnson   Spin-orbital electronegativity, the
                                  X$\alpha$ method, and reactivity at
                                  transition-metal interfaces  . . . . . . 39--60
               Manuel Braga and   
                   Sven Larsson   Satellite intensities in ESCA spectra of
                                  Ti(IV) fluoro- and oxocomplexes
                                  calculated by the multiple scattering
                                  and INDO methods . . . . . . . . . . . . 61--69
              O. Gunnarsson and   
                  J. Harris and   
                    R. O. Jones   Molecular calculations using the
                                  muffin-tin orbital method  . . . . . . . 71--74
                J. L. Alves and   
              M. L. De Siqueira   Multiple scattering X$\alpha$
                                  calculation of crystal field parameters
                                  for a divalent thulium impurity in
                                  calcium fluoride . . . . . . . . . . . . 75--79
            Brett I. Dunlap and   
        John W. D. Connolly and   
                  John R. Sabin   On the applicability of LCAO-X $\alpha$
                                  methods to molecules containing
                                  transition metal atoms: The nickel atom
                                  and nickel hydride . . . . . . . . . . . 81--87
             James W. Davenport   Multiple scattering theory of
                                  photoemission  . . . . . . . . . . . . . 89--96
             A. E. S. Green and   
               R. H. Garvey and   
                  C. H. Jackman   Analytic yield spectra for electrons on
                                  H$_2$  . . . . . . . . . . . . . . . . . 97--103
                  P. Csavinszky   A variationally modified Thomas--Fermi
                                  approach to the repulsive potential
                                  between noble gas atoms and positive and
                                  negative ions of spherically symmetric
                                  electron configurations  . . . . . . . . 105--117
               M. Godefroid and   
               J. J. Berger and   
                   G. Verhaegen   Multiconfigurational transition state
                                  calculations of atomic oscillator
                                  strengths. The resonance transition of
                                  beryllium  . . . . . . . . . . . . . . . 119--123
                 Fukashi Sasaki   Effectiveness of configuration
                                  interaction calculations for large
                                  molecules  . . . . . . . . . . . . . . . 125--130
                 Isaiah Shavitt   Graph theoretical concepts for the
                                  unitary group approach to the
                                  many-electron correlation problem  . . . 131--148
                J. A. Pople and   
                  R. Seeger and   
                    R. Krishnan   Variational configuration interaction
                                  methods and comparison with perturbation
                                  theory . . . . . . . . . . . . . . . . . 149--163
         Rodney J. Bartlett and   
                 Isaiah Shavitt   Determination of the size-consistency
                                  error in the single and double
                                  excitation configuration interaction
                                  model  . . . . . . . . . . . . . . . . . 165--173
                     Rolf Manne   The linked-diagram expansion of the
                                  ground state of a many-electron system:
                                  A time-independent derivation  . . . . . 175--192
               William H. Adams   The Heitler-London description of the
                                  covalent bond in H$_2$ . . . . . . . . . 193--199
                    D. E. Ellis   Moment-polarized relativistic potentials 201--205
                Peter G. Burton   Bond functions in CEPA-PNO computations
                                  of electronic structure. Basis set
                                  optimization studies in N$_2$ H$_2$.
                                  Application to ozone and the stability
                                  of the bound cyclic conformer of O$_3$   207--213
           Robert Lynn Coldwell   Zero Monte Carlo error or quantum
                                  mechanics is easier  . . . . . . . . . . 215--222
                   A. C. Hurley   Group integration, projected basis
                                  functions, and correlation rules for
                                  linear molecules . . . . . . . . . . . . 223--228
              G. L. Findley and   
                  K. Wittel and   
                W. S. Felps and   
                  S. P. McGlynn   Molecular Rydberg transitions. VIII. The
                                  geometry of ethylene in the R$_{1s}$
                                  state  . . . . . . . . . . . . . . . . . 229--243
           D. L. Merrifield and   
                  N. S. Ostlund   A rigid-rotor potential surface for the
                                  hydrogen molecule dimer  . . . . . . . . 245--250
               Mary Jane Shultz   A canonical transformation method for
                                  the treatment of a strong coupling
                                  problem  . . . . . . . . . . . . . . . . 251--257
           Bòrge Bak and   
                Henrik Svanholt   Production of new compounds by
                                  vibrational dissociation . . . . . . . . 259--262
                   R. K. Nesbet   Correlation effects in electron
                                  scattering and attachment by open-shell
                                  atoms  . . . . . . . . . . . . . . . . . 263--269
                 H-J. Beyer and   
                 H. Kleinpoppen   Fine structure and Stark shifts from
                                  anticrossing studies . . . . . . . . . . 271--287
        Michael Hehenberger and   
                   Nils Elander   Determination of resonance energies and
                                  nonradiative lifetimes of rotationally
                                  predissociating diatomic molecules: The
                                  B\,$^2\Sigma^-$ state of CH  . . . . . . 289--293
             Piotr Froelich and   
        Michael Hehenberger and   
             Erkki Brändas   A note on the complex transformation
                                  method and the extended virial theorem
                                  for treating resonances in the
                                  continuous spectrum  . . . . . . . . . . 295--299
                 P. W. Langhoff   Applications of the
                                  Stieltjes--Tchebycheff procedure for
                                  atomic and molecular photoionization
                                  calculations in Hilbert space  . . . . . 301--310
               L. T. Redmon and   
                   J. C. Browne   Sum-over-states calculations of the
                                  polarizabilities of the ground and first
                                  excited states of the lithium atom . . . 311--319
                    Per Kaijser   On directional Compton profiles and the
                                  $J(0)$ surface . . . . . . . . . . . . . 321--325
            Dwayne L. Knirk and   
             Richard C. Liedtke   Model interaction potentials for
                                  atom-diatom scattering . . . . . . . . . 327--336
         Richard C. Liedtke and   
            Dwayne L. Knirk and   
                Edward F. Hayes   Feshbach projection calculations of
                                  compound state resonances in atom-diatom
                                  scattering . . . . . . . . . . . . . . . 337--341
          Michael J. Redmon and   
                Robert E. Wyatt   Computational methods for reactive
                                  scattering . . . . . . . . . . . . . . . 343--351
                 Jan Linderberg   A program for the calculation of ground
                                  state and excited state energy surfaces  353--357
           George D. Purvis and   
                Yngve Öhrn   Accurate molecular ionization potentials
                                  from the electron propagator . . . . . . 359--363
              Daniel M. Chipman   Methods for the calculation of
                                  photoionization cross sections using the
                                  extended Koopmans' theorem . . . . . . . 365--377
                 Stig Lundqvist   Strong many-electron effects in
                                  photoelectron spectra  . . . . . . . . . 379--388
               Attila Szabo and   
                Neil S. Ostlund   Interaction energies between
                                  closed-shell systems: The correlation
                                  energy in the random phase approximation 389--395
              George S. Handler   Linear response correction to the
                                  kinetic energy from Thomas--Fermi
                                  theory. A simple model . . . . . . . . . 397--401
                Frank E. Harris   Coupled-cluster method for excitation
                                  energies . . . . . . . . . . . . . . . . 403--411
       Tomislav P. \vZivkovi\'c   Existence and reality of solutions of
                                  the coupled-cluster equations  . . . . . 413--420
           Hendrik J. Monkhorst   Calculation of properties with the
                                  coupled-cluster method . . . . . . . . . 421--432
          Herbert E. Popkie and   
               Joyce J. Kaufman   Molecular calculations with the MODPOT,
                                  VRDDO, and MODPOT/VRDDO procedures. V.
                                  Ab initio and MODPOT LCAO-MO-SCF
                                  calculations on the chlorofluoromethanes 433--443
         Chris W. Patterson and   
              William G. Harter   Unitary bases for molecular electronic
                                  configurations . . . . . . . . . . . . . 445--457
                  L. A. Curtiss   Ab initio calculations on hydrogen
                                  bonding in alcohols: Dimers of CH$_3$OH,
                                  CH$_3$CH$_2$OH, and CF$_3$CH$_2$OH . . . 459--467
             Nenad Trinajsti\'c   New developments in Hückel theory . . . . 469--477
          William G. Harter and   
             Chris W. Patterson   Bands, clusters, and crystal field
                                  splitting: Understanding SF$_6$
                                  rotational levels  . . . . . . . . . . . 479--492
             Mark A. Ratner and   
                 Sid Topiol and   
                J. W. Moskowitz   Pseudopotential calculations. IV. Some
                                  results for zinc difluoride  . . . . . . 493--499
                 A. Pullman and   
                   N. Gresh and   
               J. P. Daudey and   
                J. W. Moskowitz   The use of pseudopotentials for the
                                  study of cation-ligand and
                                  intermolecular interactions  . . . . . . 501--507
            E. O. Steinborn and   
                  E. J. Weniger   Advantages of reduced Bessel functions
                                  as atomic orbitals. An application to
                                  H$^+_2$  . . . . . . . . . . . . . . . . 509--516
            K. Schönhammer   Theory of hydrogen chemisorption on
                                  transition metals  . . . . . . . . . . . 517--527
              S. B. Trickey and   
                    J. P. Worth   Electrons and phonons in rare gas
                                  crystals: Numerical studies of simple
                                  local density models . . . . . . . . . . 529--538
                Alex Zunger and   
                  A. J. Freeman   Local density formalism approach to
                                  cohesive properties of solids: Diamond,
                                  BN, and LiF  . . . . . . . . . . . . . . 539--546
              Jean-Louis Calais   Is the Peierls transition a transition?  547--553
               Ying-Wei Lin and   
             George Wolken, Jr.   Quantum model for gas-solid energy
                                  transfer: Role of phonon polarization
                                  and propagation direction  . . . . . . . 555--571
        Maria St\ke\'slicka and   
                    E. R. Smith   Density of localized states --- Effect
                                  of the next-nearest neighbour
                                  interaction  . . . . . . . . . . . . . . 573--581
               N. O. Lipari and   
                 M. J. Rice and   
                 C. B. Duke and   
                   R. Bozio and   
                A. Girlando and   
                      C. Pecile   Electron-intramolecular vibration
                                  coupling in TTF--TCNQ systems  . . . . . 583--594
               J. Sinkkonen and   
                   K. Kaski and   
                       T. Stubb   Interactions between conduction and
                                  magnetic electrons in europium
                                  chalcogenides  . . . . . . . . . . . . . 595--606
               T. E. Feuchtwang   Many-body theories of inelastic electron
                                  tunneling spectroscopy (IETS):
                                  Experimental evidence of the inadequacy
                                  of the transfer Hamiltonian formalism of
                                  IETS, interpretation and discussion of
                                  alternative theories . . . . . . . . . . 607--624
              W. C. Schfeve and   
                J. W. Middleton   On the Markoffian approximation in the
                                  description of relaxation in open
                                  systems  . . . . . . . . . . . . . . . . 625--635
                   David Layzer   The structure of matter and the
                                  structure of the astronomical universe   637--645
              Bernd T. Matthias   Superconductivity of ternary borides . . 647--649
             Isaiah Shavitt and   
         Bruce J. Rosenberg and   
                Surat Palalikit   Erratum: Comparison of configuration
                                  interaction expansions based on
                                  different orbital transformations  . . . 651--651
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmi


International Journal of Quantum Chemistry
Volume 13, Number 1, January, 1978

                  W. Ryback and   
                 R. Poirier and   
                        R. Kari   An application of the method of
                                  conjugate gradients to the calculation
                                  of minimal basis set localized orbitals  1--16
                K. Sundaram and   
                    R. S. Tyagi   Nonbonded interactions in membrane
                                  active cyclic biopolymers. II. Ion
                                  binding by valinomycin . . . . . . . . . 17--26
                 R. D. Poshusta   Singer polymals. I. Evaluation of matrix
                                  elements . . . . . . . . . . . . . . . . 27--39
                  J. Paldus and   
         J. \vCí\vzk and   
                    A. Laforgue   The relationship between the
                                  unrestricted and projected Hartree--Fock
                                  methods in a simple three-electron model
                                  system . . . . . . . . . . . . . . . . . 41--65
                  A. J. Coleman   Reduced density operators and the
                                  $N$-particle problem . . . . . . . . . . 67--82
                   I. Ts. Lyast   The antisymmetrized product of weak
                                  nonorthogonal geminals . . . . . . . . . 83--88
                   J. K. Percus   The role of model systems in the
                                  few-body reduction of the $N$-fermion
                                  problem  . . . . . . . . . . . . . . . . 89--124
              Claude Garrod and   
              J. Michael Hannon   Inequalities for fermion density
                                  matrices . . . . . . . . . . . . . . . . 125--141
            George A. Henderson   Highly correlated particle densities and
                                  idempotent one-densities . . . . . . . . 143--148
                  Yoram Tal and   
                  Jacob Katriel   On the non-existence of maxima in
                                  variational computations containing
                                  non-linear parameters  . . . . . . . . . 149--153
             Peter Scharfenberg   Some remarks on a transformation
                                  satisfying the constraint of maximum
                                  similarity of concerned functions  . . . 155--158
                      Anonymous   Book Review: \booktitleTheory and
                                  practice of MO calculations on organic
                                  molecules. I. G. Csizmadia. Elsevier
                                  scientific publishing company,
                                  Amsterdam, Oxford, New York, 1976.
                                  price: \$38.50}  . . . . . . . . . . . . 159--159
              Osvaldo Goscinski   Book Review: \booktitleQuanta: A
                                  handbook of concepts. P. W. Atkins.
                                  Oxford chemistry series, 1974. price:
                                  \pounds 3.50 (paperback), \pounds 6.50
                                  (hardcover)  . . . . . . . . . . . . . . 159--159
                      Anonymous   Announcement . . . . . . . . . . . . . . 160--160
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 13, Number 2, February, 1978

          Richard L. Martin and   
         Larry E. McMurchie and   
             Ernest R. Davidson   Transition moment closure tests for
                                  ethylene . . . . . . . . . . . . . . . . 161--168
              H. H. Michels and   
                R. H. Hobbs and   
               L. A. Wright and   
              J. W. D. Connolly   Electronic structure of excimer
                                  molecular lasers . . . . . . . . . . . . 169--187
                Frank E. Harris   Hartree-like methods in electronic
                                  structure theory . . . . . . . . . . . . 189--198
            Tetsuo Morikawa and   
                   Y. J. I'haya   Maximum and minimum overlap, localized,
                                  and hybrid orbitals for atoms and
                                  molecules by means of
                                  orthonormality-constrained variation . . 199--206
              Yasuyo Hatano and   
             Tsutomu Nomura and   
                 Kiyoshi Tanaka   Calculation of excited states of H$_2$O
                                  and NH$_3$ by the one-center expansion
                                  approximation  . . . . . . . . . . . . . 207--220
                  P. Csavinszky   A variational treatment of the potential
                                  of impurity ions in semiconductors with
                                  spatially variable dielectric constants  221--226
                   S. Beran and   
                 Z. Slanina and   
                  D. C. Zidarov   Automatic geometry optimization for
                                  molecules with $d$ orbitals. I. General
                                  analytic formulas for derivatives of
                                  Slater orbitals  . . . . . . . . . . . . 227--233
   E. Nòrby Svendsen and   
              T. Stroyer-Hansen   CNDO calculation of polarizabilities
                                  including polarization functions in the
                                  basis set  . . . . . . . . . . . . . . . 235--238
                J. Delhalle and   
                S. Delhalle and   
                   F. E. Harris   Evaluation of some trigonometric series
                                  occurring in infinite chain polymer
                                  calculations . . . . . . . . . . . . . . 239--254
                  J. Breton and   
               A. Hardisson and   
                R. Lefebvre and   
                    F. Mauricio   On the windows in the absorption
                                  spectrum of an ensemble of oscillators
                                  embedding an impurity oscillator . . . . 255--260
                    Sadhan Basu   Interaction between two harmonic
                                  oscillators and spectroscopy of hydrogen
                                  bond . . . . . . . . . . . . . . . . . . 261--262
              Osvaldo Goscinski   Book Review: \booktitlePrinciples of
                                  Ultraviolet Photoelectron Spectroscopy.
                                  J. W. Rabalais. Wiley-Interscience
                                  Monographs in Chemical Physics, New
                                  York, 1977. Price: \$22.50}  . . . . . . 263--263
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 13, Number 3, March, 1978

               Ludwik Adamowicz   A comparative analysis of pair equations
                                  for the H$_2$ molecule . . . . . . . . . 265--270
              Philip George and   
            Charles W. Bock and   
           Mendel Trachtman and   
              Alistair M. Brett   Attractive-dominant and
                                  repulsive-dominant hydrocarbon reactions 271--295
                H. Le Rouzo and   
                       B. Silvi   Angular dependence of Gaussian-Lobe
                                  orbitals. I. Analysis of standard $p$-
                                  and $d$-orbitals . . . . . . . . . . . . 297--310
                H. Le Rouzo and   
                       B. Silvi   Angular dependence of Gaussian-Lobe
                                  orbitals. II. Set of axial Gaussian-Lobe
                                  orbitals . . . . . . . . . . . . . . . . 311--324
                H. Le Rouzo and   
                       B. Silvi   Angular dependence of Gaussian-Lobe
                                  orbitals. III. Polyhedric lobe edifices  325--330
           L. Åsbrink and   
                   C. Fridh and   
                    E. Lindholm   Electronic structure of TCNQ, studied
                                  with HAM /3  . . . . . . . . . . . . . . 331--347
          Alan C. Hopkinson and   
                    Min H. Lien   An ab initio molecular orbital study of
                                  the deprotonation of amines  . . . . . . 349--366
            Aldwyn Tang Kai and   
                   Sven Larsson   A comparative study of multiple
                                  scattering calculations on CrF$_6^{3-}$  367--374
               Paolo Lazzeretti   On the use of symmetry in first-order
                                  perturbed Hartree--Fock theory . . . . . 375--390
                M. Berrondo and   
              A. Flores-Riveros   A simplified model for the
                                  predissociation of diatomic molecules    391--410
           Ramakrishna V. Hosur   Quantum-mechanical theory for transport
                                  across biological membranes  . . . . . . 411--428
               S. Noor Mohammad   London potential-energy surfaces for
                                  symmetrical alkali trimers . . . . . . . 429--442
               N. N. Tyutyulkov   A generalized formula for the energies
                                  of alternant molecular orbitals. II.
                                  Heteronuclear molecules  . . . . . . . . 443--454
              Eduardo A. Castro   Optimum scaling in a Monte Carlo method
                                  for quantum chemistry  . . . . . . . . . 455--456
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 13, Number 4, April, 1978

           Carlo Petrongolo and   
        Harry J. T. Preston and   
               Joyce J. Kaufman   Ab initio LCAO--MO--SCF calculation of
                                  the electrostatic molecular potential of
                                  chlorpromazine and promazine . . . . . . 457--468
               M. M. Mestechkin   Restricted Hartree--Fock method
                                  instability  . . . . . . . . . . . . . . 469--481
                 Andre Julg and   
                    Pierre Julg   Vers une nouvelle interprétation de la
                                  liaison chimique?. (French) [Toward a
                                  new interpretation of the chemical bond] 483--497
                    Jordi Porta   Thermodynamics of the DNA helix-coil
                                  transition . . . . . . . . . . . . . . . 499--507
              Arne Rosén   Relativistic symmetry orbitals for the
                                  double groups C$_{2v}$, C$_{\infty v}$,
                                  D$_{\infty h}$, and O$_h$  . . . . . . . 509--528
                  N. K. Ray and   
             S. P. Mehandru and   
                Shobha Bhargava   Floating spherical Gaussian orbital
                                  model study of some organometallic
                                  systems. I. LiCH$_3$, HBeCH$_3$, and
                                  CH$_3$BeCH$_3$ . . . . . . . . . . . . . 529--536
                  R. Daudel and   
                H. Le Rouzo and   
              R. Cimiraglia and   
                      J. Tomasi   Dependence of the electrostatic
                                  molecular potential upon the basis set
                                  and the method of calculation of the
                                  wave function. Case of the ground
                                  $^3$A$_1$ ($\pi \rightarrow \pi$*) and
                                  $^1$A$_1$ ($\pi \rightarrow \pi$*)
                                  states of formaldehyde . . . . . . . . . 537--552
                    Jack Simons   Dynamics of molecules in contact with an
                                  external medium at equilibrium . . . . . 553--562
                   Sven Larsson   Book Review: \booktitleApplications of
                                  MO theory in organic chemistry (Progress
                                  in Theoretical Organic Chemistry, Vol.
                                  2). I. G. Csizmadia, Ed. Elsevier
                                  Scientific Publishing Company, Amsterdam
                                  and New York, 1976. Price: \$69.50, 626
                                  pp}  . . . . . . . . . . . . . . . . . . 563--563
          Olle Mårtensson   Book Review: \booktitleQuantum
                                  pharmacology. W. G. Richards.
                                  Butterworths, London and Boston, 1977.
                                  price: \$24.95, 213 pp}  . . . . . . . . 563--564
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 13, Number 5, May, 1978

              R. Abu-eittah and   
                   F. Al-sageir   Molecular orbital study of the
                                  electronic absorption spectra of
                                  dithienyls . . . . . . . . . . . . . . . 565--577
           M. M. Mestechkin and   
                   G. T. Klimko   Spin-Dependent operators in the
                                  spin-free quantum chemistry  . . . . . . 579--596
             M. G. Benedict and   
                     I. Gyemant   Total cross section of the SF$_6$
                                  molecule for elastic electron scattering 597--603
               Lucjan Piela and   
                Joseph Delhalle   An efficient procedure to evaluate
                                  long-range Coulombic interactions within
                                  the framework of the LCAO-CO method for
                                  infinite polymers  . . . . . . . . . . . 605--617
         Erkki Brändas and   
                 Piotr Froelich   Level crossings and branch points
                                  studied by the multidimensional
                                  partitioning technique . . . . . . . . . 619--626
        W\lodzimierz Ko\los and   
              El\.zbieta Radzio   Application of the statistical method in
                                  the theory of intermolecular
                                  interactions . . . . . . . . . . . . . . 627--634
                   K. K. Sharma   Additivity model for calculations of UHF
                                  spin densities in some aza-aromatic
                                  radical anions . . . . . . . . . . . . . 635--639
        Michael F. Barnsley and   
             Jacques G. Aguilar   On the approximation of potential-energy
                                  functions for two-center systems . . . . 641--677
        W. Andrzej Sokalski and   
               Henryk Chojnacki   Approximate exchange perturbation study
                                  of intermolecular interactions in
                                  molecular complexes  . . . . . . . . . . 679--692
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 13, Number 6, June, 1978

                      Anonymous   Fifth conference on reduced density
                                  matrices . . . . . . . . . . . . . . . . 693--695
                   R. M. Erdahl   Representability . . . . . . . . . . . . 697--718
             Eugene S. Kryachko   Reduced-density-matrix theory and
                                  algebraic structures . . . . . . . . . . 719--730
                   R. M. Erdahl   On the structure of the diagonal
                                  conditions . . . . . . . . . . . . . . . 731--736
                      M. Rosina   Application of the two-body density
                                  matrix of the ground state for
                                  calculations of some excited states  . . 737--742
              Everett G. Larson   Comparisons of the RPA, SCRPA,
                                  Tamm--Dancoff, and full CI methods by
                                  analysis of their transition density
                                  matrices, oscillator strengths, and
                                  energy moments of oscillator strengths
                                  for the electric dipole transitions from
                                  the ground state of the B$^+$ ion
                                  (frozen K-shell model) . . . . . . . . . 743--767
                  Claude Garrod   Density matrix methods in orbital
                                  optimization for MCSCF calculations  . . 769--775
                    Ilyas Absar   Reduced Hamiltonian orbitals. II.
                                  Optimal orbital basis sets for the
                                  many-electron problem  . . . . . . . . . 777--790
              Everett G. Larson   Representable reference density matrices
                                  applied to the graphical description of
                                  the Coulomb hole in the $1s^2(2p)^2$
                                  $^1S$ state of the B$^+$ ion . . . . . . 791--799
            C. A. Frishberg and   
                    L. J. Massa   Notes on density matrix model for
                                  coherent x-ray diffraction . . . . . . . 801--810
                      Anonymous   Announcement . . . . . . . . . . . . . . 811--811
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii


International Journal of Quantum Chemistry
Volume 14, Number 1, July, 1978

             Marilena Zuvia and   
       Eduardo V. Ludeña   Charge distribution analysis in terms of
                                  Berlin's binding and antibinding regions
                                  for Li$_2$ and F$_2$ . . . . . . . . . . 1--11
          Hiroshi Kashiwagi and   
           Toshikazu Takada and   
              Shigeru Obara and   
             Eisaku Miyoshi and   
                     Kimio Ohno   Ab initio molecular orbital calculations
                                  of the cobalt porphine complex. I. LCAO
                                  SCF MO calculation of low-spin,
                                  high-spin, and $\pi$-ionized states of
                                  Co-porphine  . . . . . . . . . . . . . . 13--27
                       I. Mayer   Spin-projected EHF method. IV.
                                  Comparison of potential curves given by
                                  different one-electron methods . . . . . 29--38
               John R. Ball and   
                  Colin Thomson   Electronic structure of SiH$_2$, PH$_2$,
                                  and their positive and negative ions . . 39--53
      Flemming Jòrgensen   Orientation of the Eckart frame in a
                                  polyatomic molecule by symmetric
                                  orthonormalization . . . . . . . . . . . 55--63
               A. Hardisson and   
                F. Mauricio and   
                     S. Velasco   Absorption line shape of two coupled
                                  oscillators decaying in the same bath    65--69
                W. Grant Cooper   Theory of mutations. II. Physical model
                                  of genetic stability . . . . . . . . . . 71--89
                R. Krishnan and   
                    J. A. Pople   Approximate fourth-order perturbation
                                  theory of the electron correlation
                                  energy . . . . . . . . . . . . . . . . . 91--100
              Werner Kutzelnigg   Asymptotic behavior of the primitive
                                  function of different
                                  ``symmetry-adapted'' perturbation
                                  schemes for the H ground state . . . . . 101--120
                    H. Le Rouzo   On the defects of molecular
                                  symmetry-lobe orbitals . . . . . . . . . 121--126
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 14, Number 2, August, 1978

                      A. Kunert   Incompletely symmetric non-Bloch
                                  electron states in perfect cubic
                                  crystals. I. Eigenproblem and its
                                  solution . . . . . . . . . . . . . . . . 127--152
                  A. Kunert and   
               S. Olszewski and   
                  A. Wierzbicki   Incompletely symmetric non-Bloch
                                  electron states in perfect cubic
                                  crystals. II. Density of states in the
                                  FCC lattice  . . . . . . . . . . . . . . 153--162
                      A. Kunert   Incompletely symmetric non-Bloch
                                  electron states in perfect cubic
                                  crystals. III. Density of dynamical
                                  observables in the FCC lattice . . . . . 163--169
                 Raffaele Resta   Study of correlation holes. I.
                                  Number--sum rules and infinite system    171--179
          André Julg and   
          Francis Marinelli and   
        Alain Pellégatti   Determination of the charge distribution
                                  in nonmetallic crystals. I. Theory and
                                  application to tetrahedrally coordinated
                                  solids . . . . . . . . . . . . . . . . . 181--190
                Jens Peder Dahl   Biorthonormal basis sets and the
                                  interaction between one-electron atoms   191--207
                Ramon Carbo and   
                 Caterina Arnau   Mathematical basis of approximate MO
                                  theories: Origin of Mulliken's magic
                                  formula  . . . . . . . . . . . . . . . . 209--212
               J. M. Combes and   
                      R. Seiler   Regularity and asymptotic properties of
                                  the discrete spectrum of electronic
                                  Hamiltonians . . . . . . . . . . . . . . 213--229
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 14, Number 3, September, 1978

              Eduardo A. Castro   Iterative hypervirial-scaling method for
                                  obtaining wave functions and eigenvalues 231--237
                 M. Kertesz and   
                  J. Koller and   
                     A. A\vzman   Energy band structure of (SN)$_x$ chain:
                                  Unrestricted Hartree--Fock and charge
                                  density wave solutions . . . . . . . . . 239--243
             Peter Politzer and   
              Kenneth C. Daiker   Some potential-energy relationships for
                                  isoelectronic atomic series  . . . . . . 245--251
                   S. Aronowitz   Intermolecular correlation in a new
                                  approximation scheme . . . . . . . . . . 253--269
         Bogumi\l Jeziorski and   
        Krzysztof Szalewicz and   
        Grzegorz Cha\lasi\'nski   Symmetry forcing and convergence
                                  properties of perturbation expansions
                                  for molecular interaction energies . . . 271--287
             S. S. Z. Adnan and   
            S. Bhattacharya and   
                   D. Mukherjee   Orbital optimization techniques:
                                  Comparative study in a semiempirical
                                  framework  . . . . . . . . . . . . . . . 289--297
            J. M. F. Gilles and   
                   J. Philippot   Symmetry of nonrigid molecules and
                                  isomerization processes  . . . . . . . . 299--311
                Tetsuo Morikawa   Metric-constrained variation method for
                                  atoms and molecules  . . . . . . . . . . 313--318
             S. W. Harrison and   
             S. Swaminathan and   
         David L. Beveridge and   
              Robert Ditchfield   Heuristic intermolecular potential
                                  function for the methane--water
                                  interaction based on ab initio
                                  quantum-mechanical calculations  . . . . 319--327
           A. B. Sannigrahi and   
                       B. R. De   Selected valence-electron split-shell MO
                                  calculations on ArF$^+$, KrF$^+$, and
                                  XeF$^+$  . . . . . . . . . . . . . . . . 329--331
                    Jack Simons   Nature of the autodetaching Sub
                                  $^2$P$_{1/2}$ threshold states of the
                                  alkali anions  . . . . . . . . . . . . . 333--336
             B. Guha Niyogi and   
               A. B. Sannigrahi   On the triplet instability in
                                  semiempirical RPA calculations of
                                  conjugated hydrocarbons  . . . . . . . . 337--340
              Lawrence J. Dunne   Book Review: \booktitleIntermolecular
                                  interactions: From diatomics to
                                  biopolymers. B. Pullman, ed. John Wiley &
                                  Sons Inc., New York, 1978. Price:
                                  \$48.50, 447 pp} . . . . . . . . . . . . 341--341
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 14, Number 4, October, 1978

                 J. N. Bardsley   Complex scaling: An introduction . . . . 343--352
                   J. M. Combes   Complex scaling transformations in
                                  stationary and scattering problems . . . 353--359
                   Erik Balslev   Scattering theory of dilated three-body
                                  Schrödinger operators . . . . . . . . . . 361--370
                   B. R. Junker   Complex coordinate calculations of
                                  resonances in $N$-electron atoms . . . . 371--382
              Sylvio Canuto and   
              Osvaldo Goscinski   Stationarity of resonant pole
                                  trajectories in complex scaling  . . . . 383--391
                  C. Cerjan and   
                  R. Hedges and   
                    C. Holt and   
            W. P. Reinhardt and   
               K. Scheibner and   
               J. J. Wendoloski   Complex coordinates and the Stark effect 393--418
         Erkki Brändas and   
             Piotr Froelich and   
            Michael Hehenberger   Theory of resonances in many-body
                                  systems: Spectral theory of unbounded
                                  Schrödinger operators, complex scaling,
                                  and extended virial theorem  . . . . . . 419--441
         Erkki Brändas and   
               Nils Elander and   
                 Piotr Froelich   Extended virial theorem applied to
                                  predissociation phenomena.
                                  Interpretation of the nearly degenerate
                                  $G\,^1\Pi \sim I\,^1\Pi$ energy spectra
                                  in SiO . . . . . . . . . . . . . . . . . 443--456
    Cleanthes A. Nicolaides and   
                 Donald R. Beck   Time dependence, complex scaling, and
                                  the calculation of resonances in
                                  many-electron systems  . . . . . . . . . 457--513
           Joyce J. Kaufman and   
              Denis Salahub and   
            Harry J. T. Preston   General applicability of a big molecule
                                  Gaussian SCF/CI program for calculations
                                  of excited metastables and of negative
                                  ion bound states and resonances. I.
                                  Stabilization method: H$^-$  . . . . . . 515--518
                     J. Nuttall   Scattering amplitudes and complex
                                  scaling  . . . . . . . . . . . . . . . . 519--522
                 Gary D. Doolen   Complex scaling: An analytic model and
                                  some new results for e$^+$ H resonances  523--528
                    Barry Simon   Resonances and complex scaling: A
                                  rigorous overview  . . . . . . . . . . . 529--542
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii
           Per-Olov Löwdin   Introduction . . . . . . . . . . . . . . iii--ii

International Journal of Quantum Chemistry
Volume 14, Number 5, November, 1978

                J. A. Pople and   
                R. Krishnan and   
             H. B. Schlegel and   
                  J. S. Binkley   Electron correlation theories and their
                                  application to the study of simple
                                  reaction potential surfaces  . . . . . . 545--560
         Rodney J. Bartlett and   
               George D. Purvis   Many-body perturbation theory,
                                  coupled-pair many-electron theory, and
                                  the importance of quadruple excitations
                                  for the correlation problem  . . . . . . 561--581
   Margareta R. A. Blomberg and   
             Per E. M. Siegbahn   Beryllium dimer, a critical test case of
                                  MBPT and CI methods  . . . . . . . . . . 583--592
            L. S. Cederbaum and   
                J. Schirmer and   
                  W. Domcke and   
                 W. Von Niessen   On the adequacy of the molecular-orbital
                                  picture for describing ionization
                                  processes  . . . . . . . . . . . . . . . 593--601
          Bernard R. Brooks and   
          Henry F. Schaefer III   The BERKELEY system. III. General
                                  configuration-interaction methods for
                                  open-shell molecular electronic states   603--612
                Michael B. Hall   Generalized-molecular-orbital theory:
                                  Simple multiconfiguration
                                  self-consistent-field method . . . . . . 613--621
        Germund Höujer and   
                  Johnson Chung   Some aspects of the model potential
                                  method . . . . . . . . . . . . . . . . . 623--634
            David M. Silver and   
             Stephen Wilson and   
               W. C. Nieuwpoort   Universal basis sets and transferability
                                  of integrals . . . . . . . . . . . . . . 635--639
            Yves G. Smeyers and   
      Angel M. BruceñNta   Half-projected Hartree--Fock model for
                                  computing potential-energy surfaces  . . 641--648
            Frank H. Stillinger   Polarization model representation of
                                  hydrogen fluoride for use in gas- and
                                  condensed-phase studies  . . . . . . . . 649--657
             S. C. Farantos and   
                  J. N. Murrell   Classical dynamics of the O $+$ ClO
                                  $\rightarrow$ Cl $+$ O$_2$ and Cl $+$
                                  O$_3$ $\rightarrow$ ClO $+$ O$_2$
                                  reactions  . . . . . . . . . . . . . . . 659--674
                 Mark A. Ratner   Theoretical approaches to intramolecular
                                  electron transfer processes  . . . . . . 675--694
     Joseph O. Hirschfelder and   
                    Kuo-Ho Yang   Equations of change in configuration
                                  space  . . . . . . . . . . . . . . . . . 695--702
         William M. Gelbart and   
           Paul R. Stannard and   
                  Mark L. Elert   Some symmetry aspects of the local-mode
                                  description of vibrational structure . . 703--708
                      Anonymous   Introduction . . . . . . . . . . . . . . iii--iii
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 14, Number 6, December, 1978

                  L. A. Curtiss   Molecular orbital studies of Al$_2$F$_6$
                                  and Al$_2$Cl$_6$ using a minimal basis
                                  set  . . . . . . . . . . . . . . . . . . 709--715
               K. Vasudevan and   
                       F. Grein   Theoretical study on the vertical
                                  electronic spectrum of carbonyl
                                  fluoride, F$_2$CO  . . . . . . . . . . . 717--726
                N. Moiseyev and   
              P. R. Certain and   
                    F. Weinhold   Complex-coordinate studies of helium
                                  autoionizing resonances  . . . . . . . . 727--736
                E. Lindholm and   
                   G. Bieri and   
           L. Åsbrink and   
                       C. Fridh   Interpretation of electron spectra. III.
                                  Spectra of formamide, studied with HAM
                                  /3 . . . . . . . . . . . . . . . . . . . 737--740
      Barbara A. B. Seiders and   
           William L. Luken and   
              Kenneth D. Jordan   Binding of an electron to a molecular
                                  dipole: BeF  . . . . . . . . . . . . . . 741--746
                H. A. Kurtz and   
                   K. D. Jordan   Theoretical study of [F$^-$; e$^+$] and
                                  [CN$^-$; e$^+$]  . . . . . . . . . . . . 747--755
            Arthur S. Hyman and   
          Stuart I. Yaniger and   
                Joel F. Liebman   Interrelations among x-ray scattering,
                                  electron densities, and ionization
                                  potentials . . . . . . . . . . . . . . . 757--766
            Willem J. Bouma and   
            Mark A. Vincent and   
                      Leo Radom   Ab initio molecular orbital studies of
                                  sigmatropic rearrangements . . . . . . . 767--777
                V. Kothekar and   
                 A. Pullman and   
                    D. Demoulin   Ab initio molecular-orbital study of the
                                  binding of Zn$^{II}$ with SH$_2$ and
                                  SH$^-$ . . . . . . . . . . . . . . . . . 779--791
           Joyce J. Kaufman and   
          Herbert E. Popkie and   
            Surat Palalikit and   
                P. C. Hariharan   Molecular calculations with the
                                  nonempirical ab initio MODPOT, VRDDO,
                                  and MODPOT /VRDDO procedures. IX.
                                  Carcinogenic benzo(a)pyrene and its
                                  metabolites using a MERGE technique  . . 793--800
              Shih Y. Chang and   
                Harel Weinstein   Perturbation treatment of multiple site
                                  reactivity. II. Additivity in
                                  trimolecular interactions  . . . . . . . 801--813
                   G. Bolis and   
                E. Clementi and   
                 M. Ragazzi and   
               D. Salvaderi and   
                    D. R. Ferro   Preliminary attempt to follow the
                                  enthalpy of an enzymatic reaction by ab
                                  initio computations: Catalytic action of
                                  papain . . . . . . . . . . . . . . . . . 815--838
             Silvano Romano and   
                Enrico Clementi   Monte Carlo simulation of water solvent
                                  with biomolecules. Glycine and the
                                  corresponding zwitterion . . . . . . . . 839--850
    Theresa Julia Zielinski and   
                    Robert Rein   Optimum geometries and relative energies
                                  for cytosine, thymine, uracil, the imino
                                  tautomer of cytosine, the enol tautomer
                                  of thymine, and the enol tautomer of
                                  uracil by the MINDO /2 SCF MO method . . 851--860
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 14, Number S5, March 3--11, 1978

                      Anonymous   Linus Pauling  . . . . . . . . . . . . . 3--4
                      Anonymous   Publications of Linus Pauling  . . . . . 5--8
                 Gunnar Wijkman   Introductory remarks . . . . . . . . . . 9--10
                   Henry Eyring   About Linus Pauling  . . . . . . . . . . 11--13
             G. N. Ramachandran   Confirmation of Pauling's theory that
                                  vitamin C improves immunity to infection 15--20
             Richard Lavery and   
            Alberte Pullman and   
                Bernard Pullman   Model quantum-chemical studies on the
                                  reaction between the candidate proximate
                                  carcinogen
                                  benzo(a)pyrene-7,8-dihydrodiol-9,10-epoxide and guanine  21--34
         János Ladik and   
        Sándor Suhai and   
                       Max Seel   Electronic structure of biopolymers and
                                  possible mechanisms of chemical
                                  carcinogenesis . . . . . . . . . . . . . 35--49
                     D. W. Urry   Nonclassical helical states and diverse
                                  biological functions of sequential
                                  polypeptides . . . . . . . . . . . . . . 51--67
      V. Renugopalakrishnan and   
                  H. Sugano and   
               M. A. Khaled and   
               R. S. Rapaka and   
                     D. W. Urry   Conformational studies of
                                  cyclohexapeptide analogs of elastin
                                  sequences:
                                  Cyclo(Ala-Pro-Gly-Ala-Pro-Gly) . . . . . 69--78
            Bernard Pullman and   
            Alberte Pullman and   
                 Helene Berthod   SCF ab initio study of the
                                  ``through-water'' versus ``direct''
                                  binding of the Na$^+$ and Mg$^{2+}$
                                  cations to the phosphate anion . . . . . 79--90
              Isabella L. Karle   Factors affecting conformations of
                                  cyclic polypeptides in the crystalline
                                  state  . . . . . . . . . . . . . . . . . 91--101
            Richard Gilardi and   
                   Jerome Karle   Fibrous structures: Their character and
                                  the role of interatomic forces in their
                                  analysis . . . . . . . . . . . . . . . . 103--126
              Dale Spangler and   
        Ralph E. Christoffersen   Development of basis sets for molecular
                                  calculations. Comparison of tetrahedral
                                  Gaussian lobe functions and Cartesian
                                  Gaussian basis sets  . . . . . . . . . . 127--135
  Albert Szent-Györgyi and   
               J. A. McLaughlin   The living state . . . . . . . . . . . . 137--141
               T. F. Slater and   
                    P. A. Riley   Carcinogenicity of polycyclic
                                  hydrocarbons and their interaction with
                                  DNA  . . . . . . . . . . . . . . . . . . 143--148
                    T. J. Lewis   Conduction in protein and
                                  methylglyoxal-protein complexes  . . . . 149--158
                  Ronald Pethig   Electronic properties of
                                  protein-methylglyoxal complexes: Strong
                                  evidence for energy-band conduction  . . 159--171
           Douglas L. Miles and   
                   Henry Eyring   Conformational effects of purine N3
                                  electronic properties on drug design and
                                  cyclic nucleotide metabolism . . . . . . 173--190
            Tariq A. Andrea and   
            E. C. Jorgensen and   
               Peter A. Kollman   Differentiation of D- and L-Thyroxine by
                                  the plasma protein prealbumin  . . . . . 191--200
           Joyce J. Kaufman and   
          Herbert E. Popkie and   
            Harry J. T. Preston   Ab initio and nonempirical MODPOT/VRDDO
                                  calculations on drugs, carcinogens,
                                  suspected teratogens, and biomolecules   201--218
                  Manfred Eigen   Abstract: The hypercycle: A principle of
                                  natural self-organization  . . . . . . . 219--219
               R. H. Davies and   
                R. C. Mason and   
                D. A. Smith and   
            D. J. McNeillie and   
                       R. James   Speed of action of anesthetics and
                                  hydrogen-bond proton-acceptor
                                  properties. Estimation of the free
                                  energy of interaction of O$\cdot$H\bondO
                                  bonding in hindered phenols based on
                                  CNDO/2 potentials  . . . . . . . . . . . 221--243
                 Milan Randi\'c   Graph-theoretical analysis of
                                  structure-property and
                                  structure-activity correlations  . . . . 245--255
           L. N. Domelsmith and   
                     K. N. Houk   Photoelectron spectra of psychotropic
                                  drugs. III. Ionization potentials and
                                  partition coefficients as predictors of
                                  substituted amphetamine psychoactivities 257--268
          Yoshiya Shinagawa and   
               Yasuko Shinagawa   Molecular orbital studies on m- and
                                  p-methylation of substituted catechols
                                  by catechol O-methyltransferase  . . . . 269--279
               Carl Trindle and   
                   E. A. Halevi   Spin-forbidden reaction pathways in the
                                  interaction of singlet and triplet
                                  molecular oxygen with acetylene  . . . . 281--290
             Peter Politzer and   
          Kenneth C. Daiker and   
            Vernon M. Estes and   
               Michael Baughman   Epoxide--nucleophile interactions:
                                  Acid-catalyzed reaction of ethylene
                                  oxide with water . . . . . . . . . . . . 291--299
                    S. Peng and   
                     J. Lin and   
                 M. Shahbaz and   
                 P. R. Lebreton   Ultraviolet photoelectron studies of
                                  5-trifluoromethyluracil: Electronic
                                  susceptibility of substituted uracils to
                                  nucleophilic attack  . . . . . . . . . . 301--309
              Iden A. Smith and   
                Paul G. Seybold   Methylbenz[a]anthracenes: Correlations
                                  between theoretical reactivity indices
                                  and carcinogenicity  . . . . . . . . . . 311--320
         H. J. R. Weintraub and   
                  D. E. Nichols   Conformational energy calculations of
                                  some amphetamine analogs using a new
                                  solvation model  . . . . . . . . . . . . 321--343
               D. Vasilescu and   
                   H. Broch and   
                      D. Cabrol   Kinked helices in nucleic acids --- a
                                  molecular orbital investigation  . . . . 345--354
    Theresa Julia Zielinski and   
             Donna L. Breen and   
              Karen Haydock and   
                Robert Rein and   
             Robert D. MacElroy   Optimum geometries and relative energies
                                  for guanine, the imino-enol tautomer of
                                  guanine, the enol tautomer of guanine,
                                  adenine, and the imino tautomer of
                                  adenine as found by the MINDO/2 SCF MO
                                  method . . . . . . . . . . . . . . . . . 355--365
                 L. Klasinc and   
            B. Ru\vs\vci\vc and   
                F. Kajfe\vz and   
                  V. \vSunji\'c   Photoelectron spectroscopy of the
                                  heterocycles imidazole and
                                  methylimidazoles . . . . . . . . . . . . 367--371
                     L. Klasinc   Application of photoelectron
                                  spectroscopy to biologically active
                                  molecules and their constituent parts.
                                  V. Amino acid methyl esters  . . . . . . 373--380
               F. A. Momany and   
                L. G. Drake and   
                 J. R. AuBuchon   Conformational energy calculations on
                                  the growth hormone inhibitor:
                                  Somatostatin . . . . . . . . . . . . . . 381--391
        Guillermo Del Conde and   
              Mirna Estrada and   
        Alberto Cárdenas   Interaction of glyoxal with glycine and
                                  N-methylacetamide: Some aspects of their
                                  potential energy surface and its
                                  relation with cancer . . . . . . . . . . 393--401
              Gilda H. Loew and   
             Robert F. Kirchner   Binding of O$_2$, NO, and CO to model
                                  active sites in ferrous heme proteins:
                                  Ligand geometry, electronic structure,
                                  and quadrupole splittings  . . . . . . . 403--415
             George R. Pack and   
              Gilda H. Loew and   
            Shinichi Yamabe and   
                 Keiji Morokuma   Comparative study of semiempirical
                                  methods for calculating interactions
                                  between large molecules with an
                                  application to the actinomycin--guanine
                                  complex  . . . . . . . . . . . . . . . . 417--432
               John T. Egan and   
                 Shlomo Nir and   
                Robert Rein and   
                Robert MacElroy   Configurations of base-pair complexes in
                                  solutions  . . . . . . . . . . . . . . . 433--440
                Carlton H. Paul   Models of biological molecules based on
                                  wave function electron densities . . . . 441--447
            Harel Weinstein and   
                Roman Osman and   
          W. Daniel Edwards and   
                  Jack P. Green   Theoretical models for molecular
                                  mechanisms in biological systems:
                                  Tryptamine congeners acting on an
                                  LSD--Serotonin receptor  . . . . . . . . 449--461
                W. Grant Cooper   Comment on possible experimental
                                  investigation of the microscopic
                                  proton--electron model of the genetic
                                  code . . . . . . . . . . . . . . . . . . 463--467
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmi

International Journal of Quantum Chemistry
Volume 14, Number S12, March 12--18, 1978

          Carl Henric Nauckhoff   Introductory remarks . . . . . . . . . . 1--4
                 Isaiah Shavitt   Matrix element evaluation in the unitary
                                  group approach to the electron
                                  correlation problem  . . . . . . . . . . 5--32
                Ingvar Lindgren   A coupled-cluster approach to the
                                  many-body perturbation theory for
                                  open-shell systems . . . . . . . . . . . 33--58
                   M. Cohen and   
                R. P. Mceachran   Padé approximant formulas for atomic
                                  oscillator strengths . . . . . . . . . . 59--66
        Michael Hehenberger and   
         Erkki Brändas and   
                   Nils Elander   Weyl's theory for a system of coupled
                                  second-order differential equations  . . 67--71
                 Donald H. Kobe   Implications of gauge invariance for
                                  length versus velocity forms of the
                                  interaction with electric dipole
                                  radiation  . . . . . . . . . . . . . . . 73--86
            Roman F. Nalewajski   Some applications of the virial theorem
                                  to molecular force fields: The zero
                                  virial reaction coordinate and diatomic
                                  potentials from the normalized kinetic
                                  field functions  . . . . . . . . . . . . 87--102
            E. O. Steinborn and   
                  E. J. Weniger   Reduced Bessel functions as atomic
                                  orbitals: Some mathematical aspects and
                                  an LCAO-MO treatment of HeH$^{++}$ . . . 103--108
                    F. S. Levin   Many-body scattering theory methods as a
                                  basis for molecular structure
                                  calculations . . . . . . . . . . . . . . 109--130
     Gian Franco Tantardini and   
              Massimo Simonetta   Ab initio valence bond calculations. IX.
                                  Ionization potentials of ethylene, allyl
                                  radical, \em trans-, and \em
                                  cis-butadiene  . . . . . . . . . . . . . 131--141
               Gregory Born and   
                Yngve Öhrn   Alternative inner projections of the
                                  superoperator resolvent  . . . . . . . . 143--151
                     Y. Tal and   
                 R. F. W. Bader   Studies of the energy density functional
                                  approach. I. Kinetic energy  . . . . . . 153--168
             E. J. Baerends and   
                         P. Ros   Evaluation of the LCAO
                                  Hartree--Fock--Slater method:
                                  Applications to transition-metal
                                  complexes  . . . . . . . . . . . . . . . 169--190
               Robert A. Sparks   Ab initio calculations on a minicomputer
                                  with 128K bytes of memory  . . . . . . . 191--199
            G. A. Petersson and   
                M. R. Nyden and   
               J. T. Chupka and   
                 P. B. Ryan and   
                     H. D. Todd   The pairwise-correlated generalized
                                  valence bond model of electronic
                                  structure. V. A multiconfiguration
                                  overlap approximation for GVB pair
                                  energies . . . . . . . . . . . . . . . . 201--218
                Marek J. Wojcik   Theoretical interpretation of the
                                  infrared spectra of the hydrogen bond    219--231
         J. M. André and   
              J. G. Fripiat and   
              C. H. Demanet and   
        J. L. Brédas and   
                    J. Delhalle   Long-range Coulombic interactions in the
                                  theory of polymers: A statement of the
                                  problem and a method for calculation by
                                  the Fourier transformation technique . . 233--247
          J. S. Kwiatkowski and   
                 D. Perahia and   
                     B. Pullman   Aspects of oxopyridine-water
                                  interactions . . . . . . . . . . . . . . 249--256
              H. H. Michels and   
                R. H. Hobbs and   
                   L. A. Wright   Electronic structure of the noble-gas
                                  dimer ions . . . . . . . . . . . . . . . 257--269
        H. Önder Pamuk and   
                   Carl Trindle   Semiempirical estimation of correlation
                                  energy corrections to ionization
                                  potentials and dissociation energies for
                                  open-shell systems . . . . . . . . . . . 271--282
           Joyce J. Kaufman and   
          Herbert E. Popkie and   
            Harry J. T. Preston   Molecular calculations with the
                                  nonempirical ab initio MODPOT, VRDDO,
                                  and MODPOT/VRDDO procedures. VIII.
                                  Charge delocalization in the anions of
                                  aromatic carboxylic acids and phenolic
                                  compounds  . . . . . . . . . . . . . . . 283--291
                 D. Bonchev and   
                N. Trinajsti\'c   On topological characterization of
                                  molecular branching  . . . . . . . . . . 293--303
               Darrel G. Hopper   The electronic structure of HeH$^+_2$    305--322
                 Sid Topiol and   
                  John A. Pople   Effective core potential calculations
                                  for some hydrocarbons  . . . . . . . . . 323--328
             R. L. Coldwell and   
                  R. E. Lowther   Monte Carlo calculation of the
                                  Born--Oppenheimer potential between two
                                  helium atoms using Hylleraas-type
                                  electronic wave functions  . . . . . . . 329--341
                       Mel Levy   Pointwise and generalized virial
                                  theorems . . . . . . . . . . . . . . . . 343--344
            Carlos F. Bunge and   
             Annik Vivier Bunge   Calculations of atomic electron
                                  affinities . . . . . . . . . . . . . . . 345--355
          Jaroslav Koutecky and   
Vlasta Bona\vci\vc-Koutecký and   
Ji\vrí \vCí\vzek and   
            Detlef Döhnert   Nature of the ``sudden polarization''
                                  effect and its role in photochemistry    357--369
              L. Lathouwers and   
                  P. Van Leuven   Molecular spectra and the generator
                                  coordinate method  . . . . . . . . . . . 371--375
             R. A. Hedinger and   
                 A. E. S. Green   Yield spectrum for protons impacting on
                                  helium . . . . . . . . . . . . . . . . . 377--387
              Ajit Banerjee and   
                Ron Shepard and   
                    Jack Simons   One-particle Green's function with
                                  multiconfiguration reference states  . . 389--404
          George S. Handler and   
              Everett W. Larson   The information content of an exact
                                  eigenfunction of a physical Hamiltonian  405--406
               Ernest L. Mehler   Self-consistent, nonorthogonal group
                                  function approximation: Application to
                                  two interacting, rigid HF molecules  . . 407--417
     N. H. Jòrgensen and   
             P. B. Pedersen and   
            E. W. Thulstrup and   
                    Josef Michl   Semiempirical $\pi$-electron models for
                                  the calculation of MCD B terms for
                                  systems with approximate alternant
                                  pairing symmetry. MCD of biphenylene . . 419--431
              R. W. Simpson and   
                 N. F. Lane and   
                   R. C. Chaney   Ab initio LCAO-MO cluster-type
                                  calculation of the self-consistent
                                  electronic screening charge density
                                  around a single hydrogen impurity in a
                                  nickel crystal . . . . . . . . . . . . . 433--436
              K. H. Johnson and   
            D. D. Vvedensky and   
                  R. P. Messmer   New theoretical model for magnetic
                                  impurities and the Kondo effect  . . . . 437--439
                  P. Csavinszky   Variational principle for the Landau
                                  levels of holes in degenerate bands  . . 441--441
              C. C. Matthai and   
                P. J. Grout and   
                    N. H. March   Force fields in $d$-band metals  . . . . 443--459
                 K. A. Chao and   
           A. Ferreira Da Silva   Molecular model of impurity bands in
                                  semiconductors. II. The validity of the
                                  one-band AMO--MT model . . . . . . . . . 461--468
            J. Th. M. De Hosson   Localized electronic states near
                                  dislocations in transition metals  . . . 469--482
           Herbert W. Jones and   
              C. A. Weatherford   A modified form of Sharma's formula for
                                  STO Löwdin alpha functions with
                                  recurrence relations for the coefficient
                                  matrix . . . . . . . . . . . . . . . . . 483--488
              Karl A. Gingerich   Valence bond approach for calculating
                                  bond energies of diatomic intermetallic
                                  compounds with multiple bonds and
                                  comparison with experiment . . . . . . . 489--496
Dimitrios A. Papaconstantopoulos and   
             David J. Nagel and   
      Christine Jones-Bjorklund   Calculations of X-Ray band spectra:
                                  Application to vanadium  . . . . . . . . 497--506
           S. T. Pantelides and   
                J. Bernholc and   
                J. Pollmann and   
                   N. O. Lipari   Green's function scattering-theoretic
                                  methods for point defects, surfaces, and
                                  interfaces in solids . . . . . . . . . . 507--521
                  M. A. Ali and   
                  S. R. Samanta   Relative ordering of $^4$S $^e$, $^4$D
                                  $^e$, and $^4$D$^o$ doubly excited
                                  states of lithium isoelectronic sequence 523--527
                   F. A. Matsen   A theory of thermal isomerization rates  529--542
         Rodney J. Bartlett and   
                 Isaiah Shavitt   Determination of the size-consistency
                                  error in the single and double
                                  excitation configuration interaction
                                  model  . . . . . . . . . . . . . . . . . 543--544
               N. O. Lipari and   
                 M. J. Rice and   
                 C. B. Duke and   
                   R. Bozio and   
                A. Girlando and   
                      C. Pecile   Electron-intramolecular vibration
                                  coupling in TTF-TCNQ systems . . . . . . 545--545
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmi


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 15, Number 1, January, 1979

                 S. Larsson and   
                       M. Braga   Back donation in Ni(CO)$_4$: Comments on
                                  papers by K. H. Johnson and by K. H.
                                  Johnson and U. Wahlgren  . . . . . . . . 1--5
       Thorsteinn Hannesson and   
                  S. M. Blinder   Finite nucleus model for the Fermi
                                  contact interaction  . . . . . . . . . . 7--14
                 J. Roustan and   
                       M. Dugay   Refined AMOS for some organic
                                  semiconductors . . . . . . . . . . . . . 15--35
                   Rifaat Hilal   Closed-shell SCF--CI MO treatment of
                                  all-reactive electrons in complex
                                  heteroorganic molecules  . . . . . . . . 37--47
             A. V. Nemukhin and   
                 N. F. Stepanov   Diatomics-in-molecules study of LiOH . . 49--56
                    H. Le Rouzo   On the use of spatial symmetry in
                                  atomic-integral calculations: An
                                  efficient permutational approach . . . . 57--71
                R. Lochmann and   
                       P. Hobza   PCILO calculations on ``true'' van der
                                  Waals complexes  . . . . . . . . . . . . 73--81
                Irene C. Wu and   
              Kenneth J. Miller   Atomic energy levels and oscillator
                                  strengths calculated with a screened
                                  potential  . . . . . . . . . . . . . . . 83--95
                    Sten Lunell   Comparison of UHF and PHF methods for
                                  hyperfine structure calculations . . . . 97--107
              James B. Anderson   Quantum chemistry by random walk: H$_4$
                                  square . . . . . . . . . . . . . . . . . 109--120
                A. Goldblum and   
                 D. Perahia and   
                     A. Pullman   Use of the overlap multipole expansion
                                  for approximating molecular
                                  electrostatic potentials . . . . . . . . 121--129
                Bernard Pullman   14th Meeting of the international
                                  academy of quantum molecular science . . 131--131
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 15, Number 2, February, 1979

             P.-O. Nerbrant and   
                    B. Roos and   
                   A. J. Sadlej   First-order properties and the
                                  Hellmann--Feynman theorem in the case of
                                  a limited CI wave function . . . . . . . 135--145
            Saul T. Epstein and   
              Andrzej J. Sadlej   Variable basis sets in perturbation
                                  theory: Numerical finite perturbation
                                  versus analytic approach . . . . . . . . 147--167
                 Esper Dalgaard   Expansion and completeness theorems for
                                  operator manifolds . . . . . . . . . . . 169--180
                  P. Lazzeretti   Geometric approximation to nuclear
                                  spin--spin coupling constants in the
                                  water molecule . . . . . . . . . . . . . 181--196
               O. Goscinski and   
                       A. Palma   Electron and nuclear density matrices
                                  and the separation of electronic and
                                  nuclear motion . . . . . . . . . . . . . 197--205
                  B. H. Brandow   Formal theory of effective
                                  $\pi$-electron Hamiltonians  . . . . . . 207--242
            Tomoko Kanazawa and   
               Haruo Hosoya and   
                  Suehiro Iwata   Semiempirical MO study on the abnormal
                                  bond orders of large networks of highly
                                  branched polyenes  . . . . . . . . . . . 243--257
              Jean-Louis Calais   Book Review: \booktitleStatistical
                                  mechanics. J. E. Mayer and M. G. Mayer.
                                  2nd ed. John Wiley & Sons, Inc., New
                                  York, 1977. Price: \pounds
                                  17.50/\$29.00} . . . . . . . . . . . . . 259--259
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 15, Number 3, March, 1979

                  R. Daudel and   
              R. A. Poirier and   
              J. D. Goddard and   
                I. G. Csizmadia   Study of the quality of Gaussian basis
                                  sets for carbon and silicon:
                                  Calculations on methane and silane . . . 261--270
             Richard Lavery and   
                Bernard Pullman   Model quantum chemical studies of the
                                  electronic structure and aspects of
                                  reactivity of diol epoxides of aromatic
                                  hydrocarbons . . . . . . . . . . . . . . 271--280
        Maria St\ke\'slicka and   
                Krzysztof Kempa   Surface structure and energy spectra of
                                  localized states . . . . . . . . . . . . 281--291
              Jean-Louis Ruelle   Modified bielectronic potential method
                                  for correlation energy . . . . . . . . . 293--309
                 Irene Shim and   
            Jens Peder Dahl and   
                 Helge Johansen   Ab initio Hartree--Fock and
                                  configuration-interaction treatment of
                                  the interaction between two nickel atoms 311--331
           Douglas A. Paine and   
           William L. Pensinger   A dynamical theory describing
                                  superconductant DNA  . . . . . . . . . . 333--341
            Yngve Öhrn and   
                 Jan Linderberg   Characteristics of the consistent ground
                                  state of the random phase approximation  343--353
              Eduardo A. Castro   Calculation of total molecular energies
                                  from an approximate relation between SCF
                                  orbital energies and total SCF energies  355--358
              Massimo Simonetta   Colloquium on the structure small
                                  molecules adsorbed on surfaces . . . . . 359--359
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 15, Number 4, April, 1979

                   J. D. Memory   Electrophilic superdelocalizability and
                                  carcinogenesis by polycyclic aromatic
                                  hydrocarbons --- Pullman theory  . . . . 363--368
                  M. Geller and   
                A. Jaworski and   
                   A. Pohorille   Atomic dipole approximation and energies
                                  of interactions between purine and
                                  pyrimidine bases. I. Electrostatic
                                  interactions of adenine with uracil,
                                  thymine, thiouracils, dihydrouracil, and
                                  5-fluorouracil . . . . . . . . . . . . . 369--377
            Takeshi Kikuchi and   
            Kichisuke Nishimoto   Theoretical studies of hemoproteins. I.
                                  Mathematical description of the
                                  allosteric effect  . . . . . . . . . . . 379--387
             Germund Höjer   Two-parameter exponential-type basis
                                  functions for atomic calculations  . . . 389--401
               Ulf Wahlgren and   
                 Helge Johansen   Valence photoelectron spectrum of CoO.
                                  Ab initio calculations of energies and
                                  relative intensities within a limited CI
                                  framework  . . . . . . . . . . . . . . . 403--410
                 K. Faegri, Jr.   Neon L-shell photoabsorption cross
                                  sections from moment theory and finite
                                  basis pseudospectra  . . . . . . . . . . 411--421
                  P. George and   
                 C. W. Bock and   
                   M. Trachtman   Contributions from inner and outer shell
                                  electron energies to reaction heats for
                                  C$_1$, C$_2$, and C$_3$ hydrocarbons . . 423--443
                    V. H. Smith   Sagamore VI  . . . . . . . . . . . . . . 445--445
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 15, Number 5, May, 1979

     C. J. Clemens Roothaan and   
               George A. Soukup   Accurate and stable numerical
                                  Hartree--Fock calculations for atoms. I.
                                  The 1 s$^2$ ground state of H$^-$, He,
                                  Li$^+$, and Be$^{++}$  . . . . . . . . . 449--462
                   M. Saute and   
                  J. Paldus and   
            J. \vCí\vzek   Correlation problems in atomic and
                                  molecular systems. VII. Application of
                                  the open-shell coupled-cluster approach
                                  to simple $\pi$-electron model systems   463--479
                V. Kothekar and   
                       S. Dutta   Role of Ca$^{+2}$ ion in the
                                  abortifacient action of prostaglandins.
                                  I. Molecular-orbital and
                                  conformation-energy calculations of
                                  PGF$_{2\alpha}$  . . . . . . . . . . . . 481--489
                K. Sundaram and   
                    R. S. Tyagi   Nonbonded interactions in
                                  membrane-active cyclic biopolymers. III.
                                  Analogs of valinomycin . . . . . . . . . 491--497
          J. S. Kwiatkowski and   
                     B. Pullman   Ab initio study of a purine nucleoside:
                                  Adenosine  . . . . . . . . . . . . . . . 499--510
                  P. Csavinszky   Note on the Fermi--Amaldi correction for
                                  the Thomas--Fermi theory of atoms  . . . 511--515
            David M. Bishop and   
                  Lap M. Cheung   Natural orbital analysis of nonadiabatic
                                  H$_2^+$ wave functions . . . . . . . . . 517--532
           Hiroshi Tatewaki and   
             Kiyoshi Tanaka and   
             Fukashi Sasaki and   
              Shigeru Obara and   
                 Kimio Ohno and   
               Megumu Yoshimine   Configuration-Interaction study of lower
                                  excited states of O$_2$: Valence and
                                  Rydberg characters of the two lowest
                                  $^3\Sigma_u$$^-$ states  . . . . . . . . 533--545
                   J. B. Moffat   Cyanide--Isocyanide isomerization in the
                                  structural isomers of cyanogen
                                  isocyanate . . . . . . . . . . . . . . . 547--557
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 15, Number 6, June, 1979

    R. Gáspár and   
  R. Gáspáar, Jr.   Ab initio molecular calculations with
                                  pseudopotentials: calculations of
                                  double-zeta quality on BeH$_2$, BH$_3$,
                                  CH$_4$, and C$_2$H$_6$ . . . . . . . . . 559--566
Jr. R. Gáspár and   
        R. Gáspár   Ab initio molecular fragment
                                  calculations with pseudopotentials:
                                  Hydrocarbon calculations of double-zeta
                                  quality  . . . . . . . . . . . . . . . . 567--578
                C. R. Sarma and   
                  K. V. Dinesha   Spin-Free configuration-interaction
                                  study of molecules using
                                  single-parameter alternate molecular
                                  orbitals . . . . . . . . . . . . . . . . 579--588
             Nelson H. F. Beebe   Modification of Virtual Orbitals . . . . 589--600
                  M. Mestechkin   Instability threshold and peculiar
                                  solutions of Hartree--Fock equations . . 601--610
               John E. Harriman   Geometry of density matrices. III. Spin
                                  components . . . . . . . . . . . . . . . 611--643
           Paolo Lazzeretti and   
                Riccardo Zanasi   On the use of symmetry in first-order
                                  perturbed HF theory. II  . . . . . . . . 645--653
     Gian Franco Tantardini and   
              Massimo Simonetta   Ab initio valence bond calculations. X.
                                  Vertical valence ionization potentials
                                  of allene and butatriene . . . . . . . . 655--662
                 Milan Randi\'c   Symmetry properties of graphs of
                                  interest in chemistry. II.
                                  Desargues--Levi graph  . . . . . . . . . 663--682
             Stephen Wilson and   
                David M. Silver   Fourth-Order terms in the diagrammatic
                                  perturbation expansion for the
                                  electronic energy of atoms and molecules 683--692
              A. Go\l\kebiewski   New iterative scheme for a simultaneous
                                  calculation of $m$ first eigenstates of
                                  a real symmetric matrix  . . . . . . . . 693--700
       Leszek Z. Stolarczyk and   
                   Lucjan Piela   Invariance properties of the multipole
                                  expansion with respect to the choice of
                                  the coordinate system  . . . . . . . . . 701--711
               J. Philippot and   
                     I. Sengers   Optical activity of nonrigid molecules   713--715
            Bernard J. Laurenzi   Power moments of hydrogenic Green's
                                  functions and Green's functions of the
                                  second kind  . . . . . . . . . . . . . . 717--729
             Andoni Garritz and   
José Luis Gázquez and   
              Miguel Castro and   
                   Jaime Keller   Space partitioning in multiple
                                  scattering techniques. I. Hydrogen
                                  molecular ion and hydrogen molecule  . . 731--744
                      H. Vogler   Improved uncoupled Hartree--Fock (IUCHF)
                                  perturbation methods and bounds for the
                                  second-order energy in coupled
                                  Hartree--Fock perturbation theory  . . . 745--750
               F. A. Matsen and   
                    C. J. Nelin   Spin-Free Quantum Chemistry. XXI.
                                  Hartree--Fock theory . . . . . . . . . . 751--767
               S. Noor Mohammad   Improved interaction potential for
                                  alkali halide molecules  . . . . . . . . 769--782
               C. V. Prasad and   
                    K. Sundaram   On the polarity of the amide group and
                                  its impact on dipeptide conformation . . 783--792
                   Peter Stilbs   Book Review: \booktitleNuclear magnetic
                                  resonance spectroscopy in molecular
                                  biology. Proceedings of the Eleventh
                                  Jerusalem Symposium on Quantum Chemistry
                                  and Biochemistry held in Jerusalem.
                                  Israel, April 3--7. 1978. B. Pullman,
                                  Ed. D. Riedel Publishing Company,
                                  Dordrecht, Holland. 1978. 532 pp. Price:
                                  \$56.00} . . . . . . . . . . . . . . . . 793--793
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii


International Journal of Quantum Chemistry
Volume 16, Number 1, July, 1979

           Per-Olov Löwdin   Preface  . . . . . . . . . . . . . . . . 1--2
        Ralph E. Christoffersen   Introduction . . . . . . . . . . . . . . 3--4
                  A. S. Davydov   Solitons, bioenergetics, and the
                                  mechanism of muscle contraction  . . . . 5--17
              Girjesh Govil and   
           Ramakrishna V. Hosur   Organization of phospholipids in
                                  biological membranes . . . . . . . . . . 19--29
            G. Biczó and   
                    I. Lukovits   Are intermediate states responsible for
                                  certain specific properties of
                                  biological macromolecules? . . . . . . . 31--42
               P. G. Bogach and   
                 V. L. Zyma and   
           A. M. Shakhovsky and   
                 V. M. Danilova   Conformational changes and excitation
                                  energy transfer in myosin--auramine O
                                  system . . . . . . . . . . . . . . . . . 43--50
                 George G. Hall   What can quantum chemistry contribute to
                                  biology? . . . . . . . . . . . . . . . . 51--56
Jr. R. Gáspár and   
        R. Gáspár   Ab initio molecular fragment
                                  calculations with pseudopotentials . . . 57--64
               K. Jankowski and   
              P. Malinowski and   
                     M. Polasik   Electron pair correlation energies for
                                  ZN$^{2+}$  . . . . . . . . . . . . . . . 65--70
           V. A. Kuprievich and   
          Z. G. Kudritskaya and   
                 V. E. Klymenko   Role of electron correlation in the
                                  quantum-mechanical calculations of the
                                  Coulomb interaction energy in the DNA
                                  base pairs . . . . . . . . . . . . . . . 71--77
                     Z. Slanina   Multimolecular clusters: Their isomerism
                                  and effective characteristics evaluated
                                  by quantum chemistry . . . . . . . . . . 79--86
           B. Vernon Cheney and   
                  Timothy Tolly   Electronic factors affecting receptor
                                  binding of dibenzo-p-dioxins and
                                  dibenzofurans  . . . . . . . . . . . . . 87--110
            Ignacio Tinoco, Jr.   Circular dichroism of large molecules    111--117
                   S. N. Volkov   Some aspects of the DNA hypochromic
                                  effect theory  . . . . . . . . . . . . . 119--132
                   E. G. Petrov   Mechanisms of electron transfer through
                                  proteins . . . . . . . . . . . . . . . . 133--152
            V. E. Khutorsky and   
                   V. I. Poltev   Conformational analysis of
                                  double-helical polynucleotides . . . . . 153--157
           Donald J. Nelson and   
     Anthony D. Theoharides and   
          Andra C. Nieburgs and   
          Richard K. Murray and   
Federico Gonzalez-Fernandez and   
                Daeg S. Brenner   Carbon-13 magnetic resonance study of
                                  lanthanide-substituted muscle calcium
                                  binding parvalbumins . . . . . . . . . . 159--174
             Richard Lavery and   
                Bernard Pullman   Theoretical model study of the
                                  reactivity of benzo(a)pyrene diol
                                  epoxide with the amino groups of the
                                  nucleic acid bases . . . . . . . . . . . 175--188
               V. I. Ivanov and   
              V. B. Zhurkin and   
              S. K. Zavriev and   
               Yu. P. Lysov and   
          L. E. Minchenkova and   
               E. E. Minyat and   
    M. D. Frank-Kamenetskii and   
               A. K. Schyolkina   Conformational possibilities of
                                  double-helical nucleic acids: Theory and
                                  experiment . . . . . . . . . . . . . . . 189--201
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 16, Number 2, August, 1979

             H. Frischleder and   
                    R. Lochmann   Quantum-Chemical and semiclassical
                                  calculations of intermolecular
                                  interactions of phospholipids  . . . . . 203--213
             V. K. Fedyanin and   
              L. V. Yakushevich   Energy migration in one-dimensional
                                  structures with resonance interaction    215--219
               Joyce J. Kaufman   Quantum chemical and physicochemical
                                  influences on structure--activity
                                  relations and drug design  . . . . . . . 221--241
         P. \vCársky and   
            R. Zahradník   Ab initio calculations and absolute rate
                                  theory. Critical test for a series of
                                  elementary gas-phase reactions . . . . . 243--256
                   P. Hobza and   
         P. \vCársky and   
            R. Zahradník   Role of entropy in formation of van der
                                  Waals complexes  . . . . . . . . . . . . 257--260
            Danuta Jeziorek and   
           Bronislaw \.Zurawski   Geometry of ammonia molecule in the
                                  lowest triplet state estimated
                                  theoretically  . . . . . . . . . . . . . 261--264
   G. Náray-Szabó   Electrostatic isopotential maps for
                                  large biomolecules . . . . . . . . . . . 265--272
              Richard Lozes and   
                  John R. Sabin   Excited electronic states of a hydrogen
                                  bond: Bifluoride ion . . . . . . . . . . 273--275
            Danuta Jeziorek and   
          Bronis\law \.Zurawski   Ab initio calculations including
                                  electron correlation for the minimum
                                  energy path of the ($^1$A$_1$) CH$_2$
                                  $+$ ($^1\Sigma$)H$_2$ $\rightarrow$
                                  ($^1$A$_1$) CH$_4$ insertion reaction    277--292
            Andrzej Sawaryn and   
            W. Andrzej Sokalski   Theoretical studies on substrate binding
                                  to the active site of carbonic anhydrase 293--298
               Henryk Chojnacki   Intermolecular charge transfer in model
                                  hydrogen-bonded systems --- biological
                                  implications . . . . . . . . . . . . . . 299--309
              David Dolphin and   
         Anthony W. Addison and   
                 Max Cairns and   
          Robert K. Dinello and   
        Nicholas P. Farrell and   
             Brian R. James and   
          Donald R. Paulson and   
                 Curtis Welborn   Heme proteins and metalloporphyrins:
                                  Redox chemistry and oxygen binding . . . 311--329
             Gerald M. Maggiora   Assessment of reaction center
                                  special-pair chlorophyll models  . . . . 331--352
                 S. G. Christov   Theory of chemical reactions in
                                  condensed media and its applications to
                                  biological processes . . . . . . . . . . 353--366
      E. L. Andronikashvili and   
         G. M. Mrevlishvili and   
           G. Sh. Japaridze and   
                 V. M. Sokhadze   Conformational properties of
                                  biomacromolecules (proteins and nucleic
                                  acids) at low temperatures and the
                                  problem of interaction of biopolymers
                                  with water molecules and ions of
                                  dissolved salts  . . . . . . . . . . . . 367--377
     Hans-Jörg Hofmann and   
              Gustav Peinel and   
                   Thilo Weller   Theoretical conformational analysis
                                  considering solvent effects  . . . . . . 379--386
               G. G. Sheina and   
            E. D. Radchenko and   
               S. A. Egupov and   
              Yu. P. Blagoy and   
                    V. M. Orlov   Charge transfer interactions between
                                  nucleic acid bases and strong acceptors  387--394
            Alberte Pullman and   
       Chrystyna Zakrzewska and   
                  David Perahia   Molecular electrostatic potential of the
                                  B-DNA helix. I. Region of the
                                  guanine--cytosine base pair  . . . . . . 395--403
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 16, Number 3, September, 1979

              O. B. Ptitsyn and   
              A. V. Finkelstein   Mechanism of protein folding . . . . . . 407--418
         G. I. Likhtenstein and   
           A. I. Kotelnikov and   
              A. W. Kulikov and   
             L. A. Syrtsova and   
          V. R. Bogatyrenko and   
             A. I. Melnikov and   
               E. N. Frolov and   
                     A. I. Berg   Some peculiarities of the electronic
                                  transfer in redox enzymes  . . . . . . . 419--435
              A. A. Makarov and   
          D. R. Monaselidze and   
                  N. G. Esipova   Intermolecular interactions of globular
                                  proteins in the crystal state  . . . . . 437--444
                   I. G. Kaplan   Modern state of intermolecular
                                  interaction theory . . . . . . . . . . . 445--465
              Heinz Sklenar and   
             Joachim Jäger   Molecular structure--biological activity
                                  relationships on the basis of
                                  quantum-chemical calculations  . . . . . 467--484
               L. Turi Nagy and   
          P. Pelikán and   
                 M. Li\vska and   
                  M. Haring and   
                M. \vCeppan and   
                       M. Breza   Molecular orbital study of molecular
                                  nitrogen fixation  . . . . . . . . . . . 485--500
                   M. Saute and   
                    A. Laforgue   Generalization of the second
                                  quantization operators: Electron
                                  attachment and detachment operators  . . 501--507
                  Milo\vn Tichy   Possible connection between
                                  lipophilicity and steric substituent
                                  constants  . . . . . . . . . . . . . . . 509--515
               B. S. Zhorov and   
                  V. A. Govyrin   Relationship between spatial structure
                                  and pharmacological activity of a series
                                  of $\beta$-adrenomimetics  . . . . . . . 517--525
                V. G. Plotnikov   Regularities of the processes of
                                  radiationless conversion in polyatomic
                                  molecules  . . . . . . . . . . . . . . . 527--541
           Milo\vs Nepra\vs and   
                   Milo\vs Titz   Influence of annelation by benzene ring
                                  on electronic absorption spectra and on
                                  character of the singlet $\pi$--$\pi$*
                                  transitions at polynuclear p-quinones    543--555
                   A. I. Onipko   Theory of the excitation spectrum of
                                  nondiagonal disordered systems . . . . . 557--571
        Ralph E. Christoffersen   Electronic structural properties and
                                  photosynthesis . . . . . . . . . . . . . 573--604
            R. Czermi\'nski and   
                  B. Lesyng and   
                   A. Pohorille   Tautomerism of pyrimidine bases ---
                                  uracil, cytosine, isocytosine:
                                  Theoretical study with complete
                                  optimization of geometry . . . . . . . . 605--613
           Andrzej Jaworski and   
                    Irena Ekiel   Calculations of $^1$H NMR coupling
                                  constants for conformational studies of
                                  isomeric pentofuranosyl nucleosides  . . 615--622
             A. M. Kosevich and   
               V. L. Galkin and   
                 M. L. Polyakov   Effect of low-molecular impurity on the
                                  melting of DNA-type macromolecules . . . 623--629
                D. Demoulin and   
            A-M. Armbruster and   
                     B. Pullman   Quantum-mechanical study of the
                                  interaction of glyoxal with arginine . . 631--639
                 A. Pullman and   
                    D. Demoulin   Model studies on the active site of
                                  carbonic anhydrase: Ligand properties
                                  and CO$_2$ binding . . . . . . . . . . . 641--653
             G. G. Malenkov and   
                A. V. Gagua and   
                 V. P. Timofeev   Influence of intermolecular interactions
                                  on the DNA conformation  . . . . . . . . 655--668
                     B. Pullman   Recent developments on the mechanism of
                                  chemical carcinogenesis by aromatic
                                  hydrocarbons . . . . . . . . . . . . . . 669--689
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 16, Number 4, October, 1979

               R. K. Mishra and   
                 K. Bhaumik and   
               S. C. Mathur and   
                       S. Mitra   Excitons and Bose--Einstein condensation
                                  in living systems  . . . . . . . . . . . 691--706
                    E. M. Popov   Quantitative approach to conformations
                                  of proteins  . . . . . . . . . . . . . . 707--737
                  B. S. Marinov   Photoinduced electron transport across
                                  protein-containing membranes . . . . . . 739--743
           S. A. Moskalenko and   
            E. P. Pokatilov and   
               M. F. Miglei and   
                E. S. Kiselyova   Bose condensation of phonons in
                                  biological systems . . . . . . . . . . . 745--752
              V. V. Strelko and   
K. D. Lavrinenko-Ometzinskaja and   
             T. A. Karaseva and   
             L. V. Pisarzhevsky   Quantum-Chemical investigation of cation
                                  motion mechanism in modes of biological
                                  channels with phosphate groups . . . . . 753--760
              V. A. Zasukha and   
                   S. V. Volkov   Theory of electron transfer in
                                  donor--acceptor pairs  . . . . . . . . . 761--767
              V. P. Almazov and   
             Yu. V. Morozov and   
                F. A. Savin and   
                B. S. Sukhareva   Interrelations between electronic
                                  structure and spatial geometry of
                                  specific ligands in the functioning
                                  active site of some
                                  pyridoxal-p-dependent enzymes  . . . . . 769--775
          M. V. Volkenstein and   
            I. B. Golovanov and   
                  V. M. Sobolev   Electron-conformational interactions and
                                  functioning of enzyme molecules  . . . . 777--789
          M. V. Volkenstein and   
            I. B. Golovanov and   
                  V. M. Sobolev   Interfragment interactions in peptide
                                  molecules  . . . . . . . . . . . . . . . 791--797
               V. V. Shilov and   
             N. E. Kruglyak and   
                 Yu. S. Lipatov   Modeling of the short-range order for
                                  polymers by the ideal peak method  . . . 799--808
                David S. Kliger   Spectroscopic and photochemical studies
                                  of model visual pigment chromophores . . 809--817
             I. A. Bolotina and   
              V. O. Chekhov and   
               V. Yu. Lugauskas   Determination of the secondary
                                  structures of proteins by circular
                                  dichroism spectra. Calculation of the
                                  protein basic circular dichroism spectra
                                  for antiparallel and parallel
                                  $\beta$-structures and $\beta$-bends . . 819--824
                F. A. Savin and   
             Yu. V. Morozov and   
           A. V. Borodavkin and   
              V. O. Chekhov and   
             E. I. Budowsky and   
                 N. A. Simukova   Electronic structure of the pyrimidine
                                  and purine components of nucleic acids
                                  in their ground and lower excited
                                  singlet and triplet states . . . . . . . 825--831
           V. A. Kuprievich and   
                  O. V. Shramko   Theoretical study of electronic spectra
                                  of the DNA bases . . . . . . . . . . . . 833--837
          Adolph B. Bolotin and   
          Victor A. Bolotin and   
          Victoria L. Gineityte   Torsional isomerization of biologically
                                  active bicyclic molecules  . . . . . . . 839--845
              E. V. Frisman and   
            S. V. Slonitsky and   
                 A. N. Veselkov   Influence of solvent structure on the
                                  conformation of the native DNA molecule  847--855
                 A. R. Khokhlov   Conditions of formation of liquid
                                  crystals from biopolymer solutions . . . 857--862
                   V. I. Poltev   Simulation of intermolecular and
                                  intramolecular interactions of nucleic
                                  acid subunits by means of atom--atom
                                  potential functions  . . . . . . . . . . 863--868
             G. N. Sarkisov and   
           Yu. V. Agrafonov and   
                 G. A. Martynov   Solvation of nonpolar groups of
                                  biomacromolecules  . . . . . . . . . . . 869--875
           V. N. Kharkyanen and   
         L. N. Khristoforov and   
              V. V. Kukhtin and   
                   E. G. Petrov   Mechanisms of charge separation in
                                  bacterial photosynthesis . . . . . . . . 877--882
              A. P. Mineyev and   
            Yu. A. Sharonov and   
            N. A. Sharonova and   
                V. A. Figlovsky   Orbit--orbit interaction in the
                                  NO--Fe(II) Hemoproteins studied by the
                                  low-temperature magnetic circular
                                  dichroism: Dynamic Jahn--Teller effect
                                  detected by MCD  . . . . . . . . . . . . 883--889
            L. N. Markovsky and   
            O. M. Polumbrik and   
               A. M. Nesterenko   Quantum-chemical investigation of
                                  spatial and electronic structure of
                                  verdazyl and its derivatives . . . . . . 891--895
                E. Clementi and   
                    G. Corongiu   Interaction of water with DNA single and
                                  double helix in the B conformation . . . 897--915
          Chikayoshi Nagata and   
            Masahiko Kodama and   
            Teruyuki Kimura and   
         Tamié Yamaguchi   Metabolic activation of chemical
                                  carcinogens and binding of metabolites
                                  with nucleic acid bases  . . . . . . . . 917--930
               N. M. Bazhin and   
             B. I. Yakobson and   
                A. I. Burshtein   Estimation of some parameters of the
                                  exchange mechanism of luminescence decay 931--935
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 16, Number 5, November, 1979

               Ll. Espinoza and   
                    A. Toro and   
                  P. Fuentealba   Quadrupole moments, dipole quadrupole A
                                  and quadrupole C polarizabilities by
                                  means of perturbation theory . . . . . . 939--954
                 A. Meunier and   
                        B. Levy   Difficulties in the computation of
                                  physical observables due to a truncated
                                  CI . . . . . . . . . . . . . . . . . . . 955--972
               S. S. Crotov and   
             A. A. Ischenko and   
              L. S. Ivashkevich   Thermodynamic functions for vibronic
                                  systems  . . . . . . . . . . . . . . . . 973--983
              Sylvio Canuto and   
              Osvaldo Goscinski   Continuum contribution to
                                  polarizabilities and scaling . . . . . . 985--991
         E. J. Brändas and   
                  C. H. Obcemea   Analytic perturbation theory and
                                  localization phenomena . . . . . . . . . 993--1007
              Paul G. Mezey and   
             Raymond Daudel and   
              Imre G. Csizmadia   Dependence of approximate ab initio
                                  molecular loge sizes on the quality of
                                  basis functions  . . . . . . . . . . . . 1009--1019
           Luiz G. Ferreira and   
           Adalberto Fazzio and   
              Huberto Closs and   
             Luiz M. Brescansin   Study of the muffin-tin approximation in
                                  the multiple-scattering method . . . . . 1021--1031
        Richard D. Harcourt and   
                    Walter Roso   Valence-bond studies of four-electron
                                  three-center bonding units. II. FNO,
                                  HNO, LiNO, LiON, and HF$_2^-$  . . . . . 1033--1049
           S. K. Srivastava and   
                   P. C. Mishra   Electronic structure, spectra, and
                                  mechanism of photodimerization of
                                  pyrimidine bases . . . . . . . . . . . . 1051--1068
              K. Ruedenberg and   
               L. M. Cheung and   
                   S. T. Elbert   MCSCF optimization through combined use
                                  of natural orbitals and the
                                  Brillouin--Levy--Berthier theorem  . . . 1069--1101
               L. M. Cheung and   
             K. R. Sundberg and   
                  K. Ruedenberg   Electronic rearrangements during
                                  chemical reactions. II. Planar
                                  dissociation of ethylene . . . . . . . . 1103--1139
            R. Czermi\'nski and   
                  B. Lesyng and   
                   A. Pohorille   Tautomerism of oxopyridines and
                                  oxopyrimidines: Theoretical study with
                                  complete optimization of geometry  . . . 1141--1148
                 Pratibha Jolly   Improved minimization for the Hylleraas
                                  six-parameter wave function  . . . . . . 1149--1150
           A. B. Sannigrahi and   
                 B. Guha Niyogi   Triplet instability in semiempirical RPA
                                  calculations of conjugated systems
                                  containing heteroatoms . . . . . . . . . 1151--1155
              Jean-Louis Calais   Book Review: \booktitleCrystals as giant
                                  molecules. Lecture notes in chemistry,
                                  no. 9. by A. Julg. Springer-Verlag,
                                  Berlin, 1978. 142 pp . . . . . . . . . . 1157--1157
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 16, Number 6, December, 1979

                  M. Kibler and   
                       E. Elbaz   Diagram approach to character formulas
                                  for finite and compact groups  . . . . . 1161--1194
                C. R. Sarma and   
                  K. V. Dinesha   Subduction coefficients for $<2^{N/2 -
                                  S}, 1^{2S}> \downarrow <2^{N_1/2 -S_1},
                                  1^{2S_1}> \otimes <2^{N_2 /2 } - S_2>,
                                  1^{2S_2}>$ of $U(n) \downarrow U(n_1)
                                  \otimes U(n_2)$  . . . . . . . . . . . . 1195--1207
              Ajit Banerjee and   
         John W. Kenney III and   
                    Jack Simons   Polarization Green's function with
                                  multiconfiguration self-consistent-field
                                  reference states . . . . . . . . . . . . 1209--1237
               G. C. Shukla and   
                     S. I. Easa   Dispersion interaction between helium
                                  pair from hydrodynamic analogy to
                                  quantum mechanics  . . . . . . . . . . . 1239--1247
                W. van Dijk and   
                      M. Razavy   Collinear collision of an atom with a
                                  homonuclear diatomic molecule  . . . . . 1249--1263
                     John Avery   Transferable Integrals in a Deformation
                                  Density Approach to Crystal Orbital
                                  Calculations. I  . . . . . . . . . . . . 1265--1277
                 John Avery and   
                      Erik Berg   Transferable Integrals in a Deformation
                                  Density Approach to Crystal Orbital
                                  Calculations. II . . . . . . . . . . . . 1279--1299
       Marcy E. Rosenkrantz and   
            Daniel D. Konowalow   Composition of the partial wave
                                  expansion as a parameter in the
                                  MSX$\alpha$ scheme . . . . . . . . . . . 1301--1305
            P. E. S. Wormer and   
                      J. Paldus   Configuration interaction matrix
                                  elements. I. Algebraic approach to the
                                  relationship between unitary group
                                  generators and permutations  . . . . . . 1307--1319
                  J. Paldus and   
                P. E. S. Wormer   Configuration interaction matrix
                                  elements. II. Graphical approach to the
                                  relationship between unitary group
                                  generators and permutations  . . . . . . 1321--1335
              Biswajit Basu and   
               R. D. Tiwari and   
                    Arun K. Dey   Free-electron molecular-orbital
                                  treatment of chalcone group of dyes  . . 1337--1346
              J. P. Flament and   
                  H. P. Gervais   Equations-of-motion method: Calculation
                                  of the k lowest or highest solutions . . 1347--1356
         Kazuyoshi Sakamoto and   
             Toshitaka Terasaka   Effective utilization of off-diagonal
                                  hypervirial relations considering
                                  diagonal hypervirial relation: Harmonic
                                  oscillator case  . . . . . . . . . . . . 1357--1368
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii

International Journal of Quantum Chemistry
Volume 16, Number S6, March 4--10, 1979

                Bernard Pullman   Reminiscences  . . . . . . . . . . . . . 33--45
                      Anonymous   Masthead . . . . . . . . . . . . . . . . 33--45
             Peter Politzer and   
          Kenneth C. Daiker and   
                Vernon M. Estes   The role of hydrogen bonding in some
                                  diol epoxides  . . . . . . . . . . . . . 47--53
             Milan Randi\'c and   
             Charles L. Wilkins   Graph theoretical study of structural
                                  similarity in benzomorphans  . . . . . . 55--71
            Louise Karle Hanson   Axial ligand effects on iron and
                                  manganese porphyrins: Extended Hückel
                                  calculations of cyt P450 analogs and of
                                  O$_2$ binding to iron and manganese  . . 73--87
              Mirna Estrada and   
            Guillermo Del Conde   Electron affinities of glyoxal,
                                  methylglyoxal, and vitamin C: Some
                                  aspects of the interaction between
                                  vitamin C and a protein model  . . . . . 89--92
     Marie-Madeleine Rohmer and   
                  Gilda H. Loew   Electronic structure and properties of
                                  model oxy and carboxy ferrous cytochrome
                                  P450: Comparison of semiempirical and
                                  ab-initio calculations . . . . . . . . . 93--104
         Donald D. Shillady and   
       Sheryl Baldwin-Boisclair   Dipole-optimized Gaussian orbitals for
                                  rapid computation of electrostatic
                                  molecular potential contour maps . . . . 105--114
           M. Sundaralingam and   
                     E. Westhof   The ``rigid'' nucleotide concept in
                                  perspective  . . . . . . . . . . . . . . 115--130
              M. M. Dhingra and   
             Ramaswamy H. Sarma   Transmission, evolution, and helix
                                  handedness of nucleic acid conformation  131--152
         Vithal M. Kulkarni and   
            N. Vasanthkumar and   
                 Anil Saran and   
                  Girjesh Govil   Conformational structure of propranolol:
                                  A $\beta$-adrenergic blocking drug
                                  studied by NMR and PCILO methods . . . . 153--170
                W. Grant Cooper   Proton transitions in hydrogen bonds of
                                  DNA: A first-order perturbation model    171--188
                     A. Les and   
                I. Ortega Blake   Magnesium and calcium cation-ligand
                                  interactions within the pseudopotential
                                  approach. I. Cation-water interaction    189--201
               R. H. Davies and   
                D. A. Smith and   
            D. J. McNeillie and   
                   T. R. Morris   Identification of biologically active
                                  conformations in flexible drug molecules 203--221
            P. C. Hariharan and   
           Joyce J. Kaufman and   
               Carlo Petrongolo   Electrostatic molecular potential
                                  contour maps generated from ab-initio
                                  MODPOT/VRDDO/MERGE wave functions of
                                  carcinogenic benzo(a)pyrene and its
                                  metabolites  . . . . . . . . . . . . . . 223--257
                 Gilda Loew and   
            B. S. Sudhindra and   
                    S. Burt and   
                 G. R. Pack and   
                    R. Macelroy   Aromatic amine carcinogenesis:
                                  Activation and interaction with nucleic
                                  acid bases . . . . . . . . . . . . . . . 259--281
            Robert M. Syren and   
         Charles R. Windsor and   
                  Sidney W. Fox   Inhibition of glyoxalase I by thermal
                                  copolyamino acids  . . . . . . . . . . . 283--288
                 D. W. Urry and   
                  A. Spisni and   
               M. A. Khaled and   
                 M. M. Long and   
                     L. Masotti   Transmembrane channels and their
                                  characterization in phospholipid
                                  structures . . . . . . . . . . . . . . . 289--303
          Gregory D. Berger and   
                Paul G. Seybold   Substituent effects in chemical
                                  carcinogenesis: Chrysene and its methyl
                                  derivatives  . . . . . . . . . . . . . . 305--311
              G. L. Findley and   
                  S. P. McGlynn   A generalized genetic code . . . . . . . 313--327
                 A. T. Fromhold   Difference equation solutions for
                                  hopping transport of ions through
                                  membranes  . . . . . . . . . . . . . . . 329--342
C. Mahalingam Venkatachalam and   
                    Dan W. Urry   Conformational energetics of
                                  $\beta$-helical transmembrane channels
                                  and voltage-dependent conductance of
                                  poly-(Ala-Ala-GIy) . . . . . . . . . . . 343--351
                 D. Perahia and   
                 A. Pullman and   
                     B. Pullman   Molecular electrostatic potential of the
                                  B-DNA helix. V. Poly(dG$\cdot$dC) and
                                  poly(dA$\cdot$dT)  . . . . . . . . . . . 353--363
                  D. Cabrol and   
                   H. Broch and   
                   D. Vasilescu   Quantum mechanical study of
                                  (Gly-Pro-Pro) repetitive unit in
                                  relation to collagen structure . . . . . 365--375
                   E. L. Mehler   Ab-initio calculations on protein
                                  secondary structure: Preliminary studies
                                  of hydrogen bonding in the $\alpha$
                                  helix and the $3_{10}$ helix . . . . . . 377--379
             George R. Pack and   
                  Gilda H. Loew   Semiempirical studies of the mechanism
                                  of models for the N-hydroxylation of
                                  amines by cytochrome P450  . . . . . . . 381--390
Józef S. Kwiatkowski and   
                  Bogdan Lesyng   Modified $\pi$--SCF MO CI calculations
                                  for anionic forms of pyrimidinic nucleic
                                  acid bases . . . . . . . . . . . . . . . 391--408
                 J. Langlet and   
                P. Claverie and   
                 B. Pullman and   
                    D. Piazzola   Studies of solvent effects. IV. Study of
                                  hydration of the dimethyl phosphate
                                  anion (DMP$^-$) and of the solvent
                                  effect upon its conformation . . . . . . 409--437
              P. R. Andrews and   
                    G. P. Jones   Conformational analysis of convulsant
                                  and anticonvulsant barbiturates  . . . . 439--452
                 Glenn Butt and   
            Roderich Walter and   
      V. Renugopalakrishnan and   
                   M. E. Druyan   Conformational energy calculations on
                                  the CNS-active peptide
                                  Pro-Leu-Gly-NH$_2$ . . . . . . . . . . . 453--458
             Richard Lavery and   
  Marçal De Oliveira and   
                Bernard Pullman   A preliminary theoretical study of the
                                  acid catalyzed hydration of glyoxal,
                                  methylglyoxal, and other simple
                                  aldehydes  . . . . . . . . . . . . . . . 459--466
             Richard Lavery and   
                Bernard Pullman   A theoretical model study of the
                                  mechanism of action of the enzyme
                                  glyoxylase I . . . . . . . . . . . . . . 467--474
    Theresa Julia Zielinski and   
           Masayuki Shibata and   
                    Robert Rein   Ab-initio STO-3G energy of tautomerism
                                  for uracil . . . . . . . . . . . . . . . 475--480
                Robert Rein and   
           Thomas Kieber-Emmons   Theory of ionic effects on
                                  intermolecular interactions in polyions:
                                  Application to ethidium binding to DNA   481--489
             F. Ribas Prado and   
        C. Giessner-Prettre and   
                     B. Pullman   Ab initio quantum-mechanical
                                  calculations of the variation of the
                                  magnetic shielding constant of hydrogen
                                  and carbon 13 nuclei of the
                                  dimethylphosphate anion as a function of
                                  molecular conformation: A model study
                                  for nucleic acid constituents  . . . . . 491--501
               Joyce J. Kaufman   Spin, symmetry, and orbital filling
                                  restrictions indicate the necessity for
                                  ab-initio configuration interaction
                                  calculations in several fundamental
                                  chemical carcinogenesis problems . . . . 503--510

International Journal of Quantum Chemistry
Volume 16, Number S13, March 11--17, 1979

                       J. Avery   Transferable Integrals in a Deformation
                                  Density Approach to Crystal Orbital
                                  Calculations. III  . . . . . . . . . . . 403--412
               E. Bright Wilson   Einstein and quantum mechanics . . . . . 1--4
               E. Bright Wilson   On the definition of molecular structure
                                  in quantum mechanics . . . . . . . . . . 5--14
                Neil S. Ostlund   Chemistry, computers, and
                                  microelectronics: Present and future
                                  prospects  . . . . . . . . . . . . . . . 15--38
          Poul W. Thulstrup and   
                 Jan Linderberg   Bounds to Coulomb Interaction Integrals  39--50
                 Keith Mcdowell   The incomplete basis set problem. III.
                                  Virtual orbitals and the CIBS expansion
                                  of Hartree--Fock energies  . . . . . . . 51--58
                 R. D. Poshusta   Singer polymals. II. Tempering methods   59--66
               J. D. Talman and   
                P. S. Ganas and   
                 A. E. S. Green   Comparative studies of atomic
                                  independent-particle potentials  . . . . 67--76
             Germund Höjer   Two-parameter exponential-type basis
                                  functions for atomic calculations. II    77--80
                       I. Adawi   Perturbation expansion of the
                                  single-particle density matrix . . . . . 81--92
     Clemens C. J. Roothaan and   
               John Detrich and   
               Darrel G. Hopper   An improved MCSCF method . . . . . . . . 93--101
            Darwin W. Smith and   
          Salem Jagannathan and   
              George S. Handler   Density functional theory of atomic
                                  structure. I. Exchange and correlation
                                  potentials for two-electron atoms  . . . 103--110
          George S. Handler and   
                Darwin W. Smith   Density functional theory of quantum
                                  mechanical systems. II. Accurate
                                  potential and energy functionals and
                                  their representations  . . . . . . . . . 111--114
                  P. Csavinszky   Approximate variational solution of the
                                  Thomas--Fermi--Amaldi equation for
                                  singly charged negative ions . . . . . . 115--120
              Everett G. Larson   The role of symmetry in representing
                                  reduced density operators and reduced
                                  transition density operators: General
                                  formulation with specific application to
                                  atomic systems . . . . . . . . . . . . . 121--140
                  M. Costas and   
                     A. Garritz   The MS potential from a set of
                                  overlapping densities  . . . . . . . . . 141--162
                 J. W. Mintmire   LCAO methods in the X$\alpha$ formalism:
                                  A comparison of results for the F$_2$
                                  molecule . . . . . . . . . . . . . . . . 163--168
             Hafez Kobeissi and   
                 Mounzer Dagher   Analytic expression of the
                                  rotation-vibration eigenfunction of any
                                  electronic potential of a diatomic
                                  molecule . . . . . . . . . . . . . . . . 169--174
         Aldwyn H. Tang Kai and   
                  Leon L. Combs   A MS--X$\alpha$--MT study of cyclobutane 175--182
              J. R. Buchler and   
                     J. Perdang   De vibrantibus systematibus lente
                                  autonomiterque evolventibus. (Latin) []  183--187
                      J. Harris   The role of occupation numbers in HKS
                                  theory . . . . . . . . . . . . . . . . . 189--193
                Michael B. Hall   Generalized molecular orbital theory:
                                  Ground state and ionization potentials
                                  of water and dinitrogen  . . . . . . . . 195--203
               Y. J. I'haya and   
            Tetsuo Morikawa and   
                   Junji Nakano   Theoretical prediction of g tensors and
                                  hyperfine coupling tensors of triplet
                                  molecules  . . . . . . . . . . . . . . . 205--214
               Paul A. Westhaus   Effective Hamiltonians and the
                                  quasidegeneracy problem: Calculations on
                                  ethylene . . . . . . . . . . . . . . . . 215--223
                J. A. Pople and   
                R. Krishnan and   
             H. B. Schlegel and   
                  J. S. Binkley   Derivative studies in Hartree--Fock and
                                  Mòller--Plesset theories  . . . . . . . . 225--241
                   N. Gresh and   
                P. Claverie and   
                     A. Pullman   Intermolecular interactions:
                                  Reproduction of the results of ab initio
                                  supermolecule computations by an
                                  additive procedure . . . . . . . . . . . 243--253
            P. C. Hariharan and   
          Herbert E. Popkie and   
               Joyce J. Kaufman   Nonempirical ab initio MODPOT, VRDDO,
                                  and MODPOT/VRDDO calculations. X. The
                                  attack of the simplest ultimate
                                  carcinogen, CH$_3^+$, on guanine by a
                                  MERGE technique and a possible
                                  fundamental difference between
                                  methylating versus ethylating ultimate
                                  carcinogens  . . . . . . . . . . . . . . 255--265
                     C. B. Duke   Electronic structure of large molecules:
                                  CNDO/S3 model  . . . . . . . . . . . . . 267--281
         J. M. André and   
                L. A. Burke and   
                J. Delhalle and   
                 G. Nicolas and   
                   P. H. Durand   A nonempirical model potential technique
                                  for calculations of band structures of
                                  polymers . . . . . . . . . . . . . . . . 283--291
                    D. J. Klein   Long-range order for spin pairing in
                                  valence bond theory  . . . . . . . . . . 293--303
                   F. A. Matsen   The unitary-group formulation of
                                  coupled-cluster many-electron theory . . 305--309
                    C. J. Nelin   The unitary-group formulation of the
                                  open-shell random-phase approximation    311--320
                       L. Salem   The mechanism of the chemical reaction,
                                  with recent developments pertaining to
                                  heterogeneous catalysis  . . . . . . . . 321--330
            William H. Fink and   
           Aldona M. Butkus and   
                 Jesus P. Lopez   A novel ab initio approach to problems
                                  of electronic structure calculations of
                                  the gas-solid interface  . . . . . . . . 331--347
                  A. Fazzio and   
               M. J. Caldas and   
                    J. R. Leite   Point defects in covalent
                                  semiconductors: A molecular cluster
                                  model  . . . . . . . . . . . . . . . . . 349--361
              S. P. Singhal and   
                    J. Callaway   Point defects in aluminum: Single
                                  vacancy  . . . . . . . . . . . . . . . . 363--366
      J. T. H. M. De Hosson and   
                W. Van Der Lugt   The Knight shift in liquid binary
                                  alloys: An application of quantum
                                  chemistry in liquid- and solid-state
                                  physics  . . . . . . . . . . . . . . . . 367--375
José Luis Gázquez and   
          Elba Ortíz and   
                   Jaime Keller   Electron gas model for inhomogeneous
                                  systems  . . . . . . . . . . . . . . . . 377--385
              Jean-Louis Calais   Direct and indirect solutions of gap
                                  equations  . . . . . . . . . . . . . . . 387--393
       José R. Leite and   
          Armando C. Ferraz and   
                 L. G. Ferreira   Variational cellular method in molecular
                                  and crystal electronic structure
                                  calculations . . . . . . . . . . . . . . 395--402
                     John Avery   Transferable integrals in a deformation
                                  density approach to crystal orbital
                                  calculations. III  . . . . . . . . . . . 403--412
             Gregory H. Wannier   Energy spectrum for Bloch electrons in a
                                  magnetic field . . . . . . . . . . . . . 413--421
                  B. H. Brandow   Ground state and elementary excitations
                                  of a model valence-fluctuation system    423--444
              A. J. Freeman and   
                 C. S. Wang and   
                T. Jarlborg and   
                 M. Weinert and   
                  F. Wagner and   
                      C. W. Chu   Electronic structure of CuCl . . . . . . 445--451
                 A. B. Kunz and   
              R. S. Weidman and   
                  T. C. Collins   Electronic and transport properties of
                                  CuCl . . . . . . . . . . . . . . . . . . 453--465
              Bernd T. Matthias   Superconductivity, $p$-state pairing,
                                  and magnetism  . . . . . . . . . . . . . 467--469
            John D. Goddard and   
          Nicholas C. Handy and   
          Henry F. Schaefer III   Generalization of the direct
                                  configuration interaction method to the
                                  Hartree--Fock interacting space for
                                  doublets, quartets, and open-shell
                                  singlets . . . . . . . . . . . . . . . . 471--471
                      Anonymous   Subsymposium on electron scattering,
                                  molecular collisions, and their
                                  computational methods  . . . . . . . . . 473--473
               Ole Halkjaer and   
                 Jan Linderberg   Potential Curves and Non-Adiabatic
                                  Coupling Matrix Elements for the
                                  O$^+$--Ne system . . . . . . . . . . . . 475--484
            Yngve Öhrn and   
                 Jan Linderberg   Linda and Ole Halkjaer . . . . . . . . . 485--485
                 Joel M. Bowman   Sudden approximation theory of
                                  vibrational excitation . . . . . . . . . 487--500
                 M. R. Flannery   Atomic and molecular collision processes
                                  in rare-gas-halide lasers and rare-gas
                                  excimer lasers . . . . . . . . . . . . . 501--529
             Steven L. Guberman   Potential curves for dissociative
                                  recombination of O$^+_2$ . . . . . . . . 531--540
            Paul L. Devries and   
               Kai-Shue Lam and   
               Thomas F. George   Molecular collisions in a laser field:
                                  Basis set selection and the
                                  rotating-wave approximation  . . . . . . 541--551
       E. Nòrby Svendsen   Calculation of Raman intensities . . . . 553--557
              Michael J. Redmon   Recent results from three-dimensional
                                  quantum reactive scattering theory . . . 559--568
         Lawrence R. Relyea and   
                 David A. Micha   Multichannel treatment of Penning
                                  ionization in He* $(1s 2s, ^3S)$ $+$ Ar
                                  with discretization of the electronic
                                  continuum  . . . . . . . . . . . . . . . 569--577
            F. A. Gianturco and   
              U. T. Lamanna and   
                     S. Salvini   Electron--molecule scattering at low and
                                  intermediate energies: A
                                  Glauber--eikonal approximation for
                                  simple targets . . . . . . . . . . . . . 579--600
          Donald G. Truhlar and   
                Kunizo Onda and   
            Robert A. Eades and   
                 David A. Dixon   Effective potential approach to
                                  electron--molecule scattering theory . . 601--632
             Ronald J. W. Henry   Low-energy-electron--diatomic molecule
                                  scattering . . . . . . . . . . . . . . . 633--644
             P. W. Langhoff and   
                  A. Gerwer and   
                   C. Asaro and   
                    B. V. Mckoy   Photoionization in molecular oxygen  . . 645--657
              Göran Wendin   Collective effects, relaxation, and
                                  localization of hole levels in atoms,
                                  molecules, solids, and adsorbates  . . . 659--670
        G. Theodorakopoulos and   
           C. A. Nicolaides and   
                     D. R. Beck   One-electron binding and Auger energies
                                  of sulfur in atomic and molecular states 671--681
                 W. D. Barfield   Partial photoionization cross sections
                                  and radiative recombination rate
                                  coefficients for Li-like ions. II  . . . 683--693
            John C. Englund and   
         William C. Schieve and   
                Robert F. Gragg   A stochastic master equation description
                                  of laserlike systems . . . . . . . . . . 695--704
                 R. L. Coldwell   A direct Monte Carlo evaluation of the
                                  derivative of the Born--Oppenheimer
                                  potential between two ions in liquid
                                  sodium . . . . . . . . . . . . . . . . . 705--717
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmi