Energy density analysis for second-order Møller-Plesset perturbation theory and coupled-cluster theory with singles and doubles: Application to C2H4 - CH4 complexes

Yutaka Imamura, Hiromi Nakai

    研究成果: Article

    7 引用 (Scopus)

    抄録

    Grid-based energy density analysis (EDA), in which numerical integration is performed for two-electron integrals by the pseudospectral method (Imamura et al., J. Chem. Phys. 2007, 126, 034103), is extended to correlated methods: second-order Møller-Plesset (MP2) perturbation and coupled-cluster singles and doubles (CCSD). Using EDA for MP2 and CCSD, we estimate atomic correlation energy differences and correlation energy density difference maps for C2H4-CH4 complexes. The analyses confirm that polarization and diffuse functions essentially contribute to the descriptions of weak interaction around the nuclei and in the area between C2H4 and CH4, respectively.

    元の言語English
    ページ(範囲)1555-1563
    ページ数9
    ジャーナルJournal of Computational Chemistry
    29
    発行部数10
    DOI
    出版物ステータスPublished - 2008 7 30

    Fingerprint

    Energy Density
    Perturbation Theory
    Polarization
    Electrons
    Pseudospectral Method
    Numerical integration
    Nucleus
    Electron
    Grid
    Perturbation
    Energy
    Interaction
    Estimate

    ASJC Scopus subject areas

    • Chemistry(all)
    • Safety, Risk, Reliability and Quality

    これを引用

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    abstract = "Grid-based energy density analysis (EDA), in which numerical integration is performed for two-electron integrals by the pseudospectral method (Imamura et al., J. Chem. Phys. 2007, 126, 034103), is extended to correlated methods: second-order M{\o}ller-Plesset (MP2) perturbation and coupled-cluster singles and doubles (CCSD). Using EDA for MP2 and CCSD, we estimate atomic correlation energy differences and correlation energy density difference maps for C2H4-CH4 complexes. The analyses confirm that polarization and diffuse functions essentially contribute to the descriptions of weak interaction around the nuclei and in the area between C2H4 and CH4, respectively.",
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