Colle-Salvetti-type correction for electron-nucleus correlation in the nuclear orbital plus molecular orbital theory

Yutaka Imamura, Hiroyoshi Kiryu, Hiromi Nakai

    研究成果: Article

    26 引用 (Scopus)

    抄録

    A Colle-Salvetti (CS)-type electron-nucleus correction in the nuclear orbital plus molecular orbital theory is proposed. The CS-type correction is designed to satisfy the cusp condition for the electron-nucleus interaction. Since the CS-type correction is expressed in terms of the electron and nucleus densities, its evaluation is computationally feasible. Numerical assessment confirms that the CS-type correction performs well for the small G2 set.

    元の言語English
    ページ(範囲)735-740
    ページ数6
    ジャーナルJournal of Computational Chemistry
    29
    発行部数5
    DOI
    出版物ステータスPublished - 2008 4 15

    Fingerprint

    Electron correlations
    Molecular orbitals
    Nucleus
    Electron
    Electrons
    Cusp
    Evaluation
    Interaction

    ASJC Scopus subject areas

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

    これを引用

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    abstract = "A Colle-Salvetti (CS)-type electron-nucleus correction in the nuclear orbital plus molecular orbital theory is proposed. The CS-type correction is designed to satisfy the cusp condition for the electron-nucleus interaction. Since the CS-type correction is expressed in terms of the electron and nucleus densities, its evaluation is computationally feasible. Numerical assessment confirms that the CS-type correction performs well for the small G2 set.",
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    AU - Imamura, Yutaka

    AU - Kiryu, Hiroyoshi

    AU - Nakai, Hiromi

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    Y1 - 2008/4/15

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    AB - A Colle-Salvetti (CS)-type electron-nucleus correction in the nuclear orbital plus molecular orbital theory is proposed. The CS-type correction is designed to satisfy the cusp condition for the electron-nucleus interaction. Since the CS-type correction is expressed in terms of the electron and nucleus densities, its evaluation is computationally feasible. Numerical assessment confirms that the CS-type correction performs well for the small G2 set.

    KW - Colle-Salvetti-type correction

    KW - Cusp condition

    KW - Nuclear orbital plus molecular orbital theory

    KW - Nuclear-electron correlation

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