Generalized møller-plesset multiconfiguration perturbation theory applied to an open-shell antisymmetric product of strongly orthogonal geminals reference wave function

Moto Tarumi, Masato Kobayashi, Hiromi Nakai

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The antisymmetric product of strongly orthogonal geminals (APSG) method is a wave function theory that can effectively treat the static electron correlation. Recently, we proposed the open-shell APSG method using one-electron orbitals for open-shell parts. In this paper, we have extended the perturbation correction to the open-shell APSG calculations through Møller-Plesset- type multiconfiguration perturbation theory (MP-MCPT). Numerical applications demonstrate that the present open-shell MP-MCPT can reasonably reproduce the dissociation energies or equilibrium distances for open-shell systems.

Original languageEnglish
Pages (from-to)4330-4335
Number of pages6
JournalJournal of chemical theory and computation
Issue number11
Publication statusPublished - 2012 Nov 13


ASJC Scopus subject areas

  • Computer Science Applications
  • Physical and Theoretical Chemistry

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