International Journal of Quantum Chemistry: Vol 20, No 6

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International Journal of Quantum Chemistry: Volume 20, Issue 6

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A posteriori symmetry analysis of polymer electronic band structures

A hybrid technique of orthonormality constrained orbital optimization in SCF calculations

Structure and spin-purity conditions for reduced density matrices of arbitrary order

Simple derivation of conditions for instability in the Hartree–Fock and projected Hartree–Fock schemes ^†

Computer-generated formulas for two-center coulomb integrals over slater‒ type orbitals

Catecholamine interaction with anionic sites—A model study

Ordered products of exponential operators by similarity transformations

Connections between perturbation theory and the unitary transformation methods of deriving effective Hamiltonians

Symmetry simplifications of space types in configuration interaction induced by orbital degeneracy

Variants of Rayleigh–Schrödinger perturbation theory—a new look

Exponential transformation of molecular orbitals. II. General formulation for UHF calculations and application to diatomics and molecular fragments

Cluster expansion of the wave function. Electron correlations in singlet and triplet excited states, ionized states, and electron attached states by SAC and SAC–CI theories ^†

Internal stresses and chemical binding in the H molecule

Book Reviews

Catalysis in chemistry and biochemistry. Theory and experiment-jerusalem symposia on quantum chemistry and biochemistry. Vol. 12. Edited by B. Pullman. Reidel, dordrecht, 1979. Prie (cloth): $85.00. ISBN 90—277—10399—2.

Chime quantiwue structural et ét éléments de spectroscopie théorique. By A. Julg. Office des publications universitaires, Alger, 1978.

Quantum Theory of Polymers. Edited by J.-M. André, J. Delhalle, and J. Ladik. NATO advanced study Institutes series C, Volume 39. Reidle, Dordrecht and Boston, 1978

Electrons and Phonom in Layered Crystal Shuctures Edited by T. J. Wietling and M. Schluter. Physics and Chemistry of Materials with Layered Structures, Volume 3 D. Reidel, Dordrecht and Boston, 1979.

Reactive Intermediates in the Gas Phase, Generation and Monitoring. Edited by D. W. Setser. Academic, New York, 1979

Reactive Intermediates in the Gas Phase, Generation and Monitoring. Edited by D. W. Setser. Academic, New York, 1979.

Carcinogenesis: Fundamental Mechanisms and Environmental Effects. Edited by B. Pullman, P.O.P. Ts'o, and H. Gelboin. The Jerusalem Symposia on Quantum Chemistry and Biochemistry. Vol. 13. Reidel, Dordrecht, 1980. ISBN 90–277–1171–2

Ab Znitio Calculations-Methods and Applications in Chemistry. By Peter CBrsky and Miroslav Urban. Lecture Notes in Chemistry No. 16. Springer-Verlag, Berlin, 1980. ISBN 3‒540‒10005‒9

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International Journal of Quantum Chemistry: Volume 20, Issue 6

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Masthead

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Articles

A posteriori symmetry analysis of polymer electronic band structures

A hybrid technique of orthonormality constrained orbital optimization in SCF calculations

Structure and spin-purity conditions for reduced density matrices of arbitrary order

Simple derivation of conditions for instability in the Hartree–Fock and projected Hartree–Fock schemes†

Computer-generated formulas for two-center coulomb integrals over slater‒ type orbitals

Catecholamine interaction with anionic sites—A model study

Ordered products of exponential operators by similarity transformations

Connections between perturbation theory and the unitary transformation methods of deriving effective Hamiltonians

Symmetry simplifications of space types in configuration interaction induced by orbital degeneracy

Variants of Rayleigh–Schrödinger perturbation theory—a new look

Exponential transformation of molecular orbitals. II. General formulation for UHF calculations and application to diatomics and molecular fragments

Cluster expansion of the wave function. Electron correlations in singlet and triplet excited states, ionized states, and electron attached states by SAC and SAC–CI theories†

Internal stresses and chemical binding in the H molecule

Book Reviews

Catalysis in chemistry and biochemistry. Theory and experiment-jerusalem symposia on quantum chemistry and biochemistry. Vol. 12. Edited by B. Pullman. Reidel, dordrecht, 1979. Prie (cloth): $85.00. ISBN 90—277—10399—2.

Chime quantiwue structural et ét éléments de spectroscopie théorique. By A. Julg. Office des publications universitaires, Alger, 1978.

Quantum Theory of Polymers. Edited by J.-M. André, J. Delhalle, and J. Ladik. NATO advanced study Institutes series C, Volume 39. Reidle, Dordrecht and Boston, 1978

Electrons and Phonom in Layered Crystal Shuctures Edited by T. J. Wietling and M. Schluter. Physics and Chemistry of Materials with Layered Structures, Volume 3 D. Reidel, Dordrecht and Boston, 1979.

Reactive Intermediates in the Gas Phase, Generation and Monitoring. Edited by D. W. Setser. Academic, New York, 1979

Reactive Intermediates in the Gas Phase, Generation and Monitoring. Edited by D. W. Setser. Academic, New York, 1979.

Carcinogenesis: Fundamental Mechanisms and Environmental Effects. Edited by B. Pullman, P.O.P. Ts'o, and H. Gelboin. The Jerusalem Symposia on Quantum Chemistry and Biochemistry. Vol. 13. Reidel, Dordrecht, 1980. ISBN 90–277–1171–2

Ab Znitio Calculations-Methods and Applications in Chemistry. By Peter CBrsky and Miroslav Urban. Lecture Notes in Chemistry No. 16. Springer-Verlag, Berlin, 1980. ISBN 3‒540‒10005‒9

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Simple derivation of conditions for instability in the Hartree–Fock and projected Hartree–Fock schemes ^†

Cluster expansion of the wave function. Electron correlations in singlet and triplet excited states, ionized states, and electron attached states by SAC and SAC–CI theories ^†