Natural bond orbital-based energy density analysis for correlated methods: Second-order Møller-Plesset perturbation and coupled-cluster singles and doubles

Yutaka Imamura, Takeshi Baba, Hiromi Nakai

    Research output: Contribution to journalArticle

    11 Citations (Scopus)

    Abstract

    Natural bond orbital-based energy density analysis (NBO-EDA), which split energies into atomic and bonding contributions, is proposed for correlated methods such as coupled-cluster singles and doubles (CCSD) and second-order Møller-Plesset (MP2) perturbation. Applying NBO-EDA for CCSD and MP2 to ethylene and the Diels-Alder reaction, we are successful in obtaining useful knowledge regarding electron correlation of π- and σ-type orbitals, and clarifying the difference of the reaction barriers and heat of reaction calculated by CCSD and MP2.

    Original languageEnglish
    Pages (from-to)1316-1325
    Number of pages10
    JournalInternational Journal of Quantum Chemistry
    Volume108
    Issue number8
    DOIs
    Publication statusPublished - 2008 Jul

    Fingerprint

    Electron correlations
    Nuclear energy
    flux density
    orbitals
    perturbation
    Diels-Alder reactions
    nuclear energy
    ethylene
    heat
    Hot Temperature
    electrons

    Keywords

    • Coupled-cluster singles and doubles
    • Electron correlation
    • Energy density analysis
    • Natural bond orbital
    • Second-order Møller-Plesset perturbation

    ASJC Scopus subject areas

    • Physical and Theoretical Chemistry

    Cite this

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    abstract = "Natural bond orbital-based energy density analysis (NBO-EDA), which split energies into atomic and bonding contributions, is proposed for correlated methods such as coupled-cluster singles and doubles (CCSD) and second-order M{\o}ller-Plesset (MP2) perturbation. Applying NBO-EDA for CCSD and MP2 to ethylene and the Diels-Alder reaction, we are successful in obtaining useful knowledge regarding electron correlation of π- and σ-type orbitals, and clarifying the difference of the reaction barriers and heat of reaction calculated by CCSD and MP2.",
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    AU - Baba, Takeshi

    AU - Nakai, Hiromi

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    AB - Natural bond orbital-based energy density analysis (NBO-EDA), which split energies into atomic and bonding contributions, is proposed for correlated methods such as coupled-cluster singles and doubles (CCSD) and second-order Møller-Plesset (MP2) perturbation. Applying NBO-EDA for CCSD and MP2 to ethylene and the Diels-Alder reaction, we are successful in obtaining useful knowledge regarding electron correlation of π- and σ-type orbitals, and clarifying the difference of the reaction barriers and heat of reaction calculated by CCSD and MP2.

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    KW - Electron correlation

    KW - Energy density analysis

    KW - Natural bond orbital

    KW - Second-order Møller-Plesset perturbation

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