Two-body zeroth order Hamiltonians in multireference perturbation theory: The APSG reference state

Edina Rosta, Péter R. Surján

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80 Citations (Scopus)

Abstract

Investigation of a special version of multi-reference perturbation theory was reported using a zeroth order Hamiltonian containing two-electron terms. The theory for antisymmetrized product of strongly orthogonal geminals wave function and for generalized valence bond was implemented. The reliability of the approach was shown by illustrative calculations on sample molecules.

Original languageEnglish
Pages (from-to)878-890
Number of pages13
JournalJournal of Chemical Physics
Volume116
Issue number3
DOIs
Publication statusPublished - Jan 15 2002

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ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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