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

    Research output: Contribution to journal › Article

    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

    Generalized møller-plesset multiconfiguration perturbation theory applied to an open-shell antisymmetric product of strongly orthogonal geminals reference wave function. / Tarumi, Moto; Kobayashi, Masato; Nakai, Hiromi.

    In: Journal of Chemical Theory and Computation, Vol. 8, No. 11, 13.11.2012, p. 4330-4335.

    Research output: Contribution to journal › Article

    Tarumi, M, Kobayashi, M & Nakai, H 2012, 'Generalized møller-plesset multiconfiguration perturbation theory applied to an open-shell antisymmetric product of strongly orthogonal geminals reference wave function', Journal of Chemical Theory and Computation, vol. 8, no. 11, pp. 4330-4335. https://doi.org/10.1021/ct300789a
    Tarumi M, Kobayashi M, Nakai H. Generalized møller-plesset multiconfiguration perturbation theory applied to an open-shell antisymmetric product of strongly orthogonal geminals reference wave function. Journal of Chemical Theory and Computation. 2012 Nov 13;8(11):4330-4335. https://doi.org/10.1021/ct300789a
    Tarumi, Moto ; Kobayashi, Masato ; Nakai, Hiromi. / Generalized møller-plesset multiconfiguration perturbation theory applied to an open-shell antisymmetric product of strongly orthogonal geminals reference wave function. In: Journal of Chemical Theory and Computation. 2012 ; Vol. 8, No. 11. pp. 4330-4335.
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