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

Edina Rosta, Péter R. Surján

Research output: Contribution to journalArticle

80 Citations (Scopus)


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
Issue number3
Publication statusPublished - Jan 15 2002


ASJC Scopus subject areas

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

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