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

Yutaka Imamura, Hiroyoshi Kiryu, Hiromi Nakai

    Research output: Contribution to journalArticle

    26 Citations (Scopus)

    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.

    Original languageEnglish
    Pages (from-to)735-740
    Number of pages6
    JournalJournal of Computational Chemistry
    Volume29
    Issue number5
    DOIs
    Publication statusPublished - 2008 Apr 15

    Fingerprint

    Electron correlations
    Molecular orbitals
    Nucleus
    Electron
    Electrons
    Cusp
    Evaluation
    Interaction

    Keywords

    • Colle-Salvetti-type correction
    • Cusp condition
    • Nuclear orbital plus molecular orbital theory
    • Nuclear-electron correlation

    ASJC Scopus subject areas

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

    Cite this

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

    In: Journal of Computational Chemistry, Vol. 29, No. 5, 15.04.2008, p. 735-740.

    Research output: Contribution to journalArticle

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