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

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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 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

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    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

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