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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 26, 1973 - Issue 3
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Original Articles

Calculation of molecular one-electron properties using coupled Hartree-Fock methods

I. Computational schemeFootnote†

Part of this work was performed at the Max-Planck-Institut für Physik und Astrophysik, München.

Knud Thomsen Department of Chemistry, University of Aarhus, 8000, Aarhus C, Denmark
&
Peter Swanstrøm Department of Chemistry, University of Aarhus, 8000, Aarhus C, Denmark
Pages 735-750 | Received 26 Mar 1973, Published online: 23 Aug 2006

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Dmytro Bykov, Taras Petrenko, Róbert Izsák, Simone Kossmann, Ute Becker, Edward Valeev & Frank Neese. (2015) Efficient implementation of the analytic second derivatives of Hartree–Fock and hybrid DFT energies: a detailed analysis of different approximations. Molecular Physics 113:13-14, pages 1961-1977.
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Bernard Silvi & Najib Fourati. (1984) Coupled Hartree-Fock method for the calculation of Cauchy moments for atomic and molecular dynamic polarizabilities. Molecular Physics 52:2, pages 415-430.
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Krzysztof Woliński & AndrzejJ. Sadlej. (1980) Self-consistent perturbation theory. Molecular Physics 41:6, pages 1419-1430.
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AndrzejJ. Sadlej, Matjaž Žaucer & Andrej Ažman. (1978) Atom-molecule interaction effects on nuclear magnetic shielding constants. Molecular Physics 35:5, pages 1397-1403.
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M.F. Guest, V.R. Saunders & R.E. Overill. (1978) An investigation of self-consistent field perturbation theory applied to the calculation of nuclear spin-spin coupling constants. Molecular Physics 35:2, pages 427-443.
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JanetL. Dodds, Roy McWeeny & AndrzejJ. Sadlej. (1977) Self-consistent perturbation theory. Molecular Physics 34:6, pages 1779-1791.
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P. Lazzeretti. (1974) Uncoupled Hartree-Fock perturbation theory for the density matrix: the second-order properties of conjugated molecules. Molecular Physics 28:6, pages 1389-1395.
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Knud Thomsen & Peter Swanstrøm. (1973) Calculation of molecular one-electron properties using coupled Hartree-Fock methods. Molecular Physics 26:3, pages 751-763.
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