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

    Research output: Contribution to journalArticle

    7 Citations (Scopus)

    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 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.

    Original languageEnglish
    Pages (from-to)1555-1563
    Number of pages9
    JournalJournal of Computational Chemistry
    Volume29
    Issue number10
    DOIs
    Publication statusPublished - 2008 Jul 30

    Fingerprint

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

    Keywords

    • CH-CH complex
    • Coupled-cluster theory
    • Energy density analysis
    • Second-order Møller-Plesset perturbation theory
    • Van der Waals interaction

    ASJC Scopus subject areas

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

    Cite this

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    title = "Energy density analysis for second-order M{\o}ller-Plesset perturbation theory and coupled-cluster theory with singles and doubles: Application to C2H4 - CH4 complexes",
    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.",
    keywords = "CH-CH complex, Coupled-cluster theory, Energy density analysis, Second-order M{\o}ller-Plesset perturbation theory, Van der Waals interaction",
    author = "Yutaka Imamura and Hiromi Nakai",
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    doi = "10.1002/jcc.20913",
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    TY - JOUR

    T1 - Energy density analysis for second-order Møller-Plesset perturbation theory and coupled-cluster theory with singles and doubles

    T2 - Application to C2H4 - CH4 complexes

    AU - Imamura, Yutaka

    AU - Nakai, Hiromi

    PY - 2008/7/30

    Y1 - 2008/7/30

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    KW - CH-CH complex

    KW - Coupled-cluster theory

    KW - Energy density analysis

    KW - Second-order Møller-Plesset perturbation theory

    KW - Van der Waals interaction

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