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
    巻29
    発行部数5
    DOI
    出版物ステータスPublished - 2008 4 15

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    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

    Colle-Salvetti-type correction for electron-nucleus correlation in the nuclear orbital plus molecular orbital theory. / Imamura, Yutaka; Kiryu, Hiroyoshi; Nakai, Hiromi.

    ：: Journal of Computational Chemistry, 巻 29, 番号 5, 15.04.2008, p. 735-740.

    研究成果: Article

    Imamura, Y, Kiryu, H & Nakai, H 2008, 'Colle-Salvetti-type correction for electron-nucleus correlation in the nuclear orbital plus molecular orbital theory', Journal of Computational Chemistry, 巻. 29, 番号 5, pp. 735-740. https://doi.org/10.1002/jcc.20840
    Imamura Y, Kiryu H, Nakai H. Colle-Salvetti-type correction for electron-nucleus correlation in the nuclear orbital plus molecular orbital theory. Journal of Computational Chemistry. 2008 4 15;29(5):735-740. https://doi.org/10.1002/jcc.20840
    Imamura, Yutaka ; Kiryu, Hiroyoshi ; Nakai, Hiromi. / Colle-Salvetti-type correction for electron-nucleus correlation in the nuclear orbital plus molecular orbital theory. ：: Journal of Computational Chemistry. 2008 ; 巻 29, 番号 5. pp. 735-740.
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    KW - Nuclear-electron correlation

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