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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    9 Citations (Scopus)

    Abstract

    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
    Volume8
    Issue number11
    DOIs
    Publication statusPublished - 2012 Nov 13

    Fingerprint

    Electron correlations
    Wave functions
    perturbation theory
    wave functions
    Electrons
    products
    electron orbitals
    dissociation
    perturbation
    electrons
    energy

    ASJC Scopus subject areas

    • Physical and Theoretical Chemistry
    • Computer Science Applications

    Cite this

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    abstract = "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 M{\o}ller-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.",
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    AU - Kobayashi, Masato

    AU - Nakai, Hiromi

    PY - 2012/11/13

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    AB - 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.

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