Evaluation of electron repulsion integral of the explicitly correlated Gaussian-nuclear orbital plus molecular orbital theory

Hiroaki Nishizawa, Minoru Hoshino, Yutaka Imamura, Hiromi Nakai

    Research output: Contribution to journalArticle

    9 Citations (Scopus)

    Abstract

    This Letter proposes two schemes for the efficient evaluation of electron repulsion integrals required for the explicitly correlated Gaussian-nuclear orbital plus molecular orbital (ECG-NOMO) theory, which offers accurate descriptions for electrons and nuclei. Two schemes, i.e., fully analytical and hybrid schemes for analytical and numerical integrations, for the ECG-NOMO/Hartree-Fock theory are assessed. Illustrative applications of these schemes to two-electron diatomic molecules demonstrate that the ECG-NOMO/HF theory provides significantly accurate zero-point energies within 123.5 cm -1 deviation when compared with the experimental data.

    Original languageEnglish
    Pages (from-to)142-149
    Number of pages8
    JournalChemical Physics Letters
    Volume521
    DOIs
    Publication statusPublished - 2012 Jan 10

    Fingerprint

    Molecular orbitals
    molecular orbitals
    orbitals
    Electrons
    evaluation
    electrons
    zero point energy
    diatomic molecules
    numerical integration
    deviation
    Molecules
    nuclei

    ASJC Scopus subject areas

    • Physical and Theoretical Chemistry
    • Physics and Astronomy(all)

    Cite this

    Evaluation of electron repulsion integral of the explicitly correlated Gaussian-nuclear orbital plus molecular orbital theory. / Nishizawa, Hiroaki; Hoshino, Minoru; Imamura, Yutaka; Nakai, Hiromi.

    In: Chemical Physics Letters, Vol. 521, 10.01.2012, p. 142-149.

    Research output: Contribution to journalArticle

    @article{eeac2b3003984bfba62d029cf389f005,
    title = "Evaluation of electron repulsion integral of the explicitly correlated Gaussian-nuclear orbital plus molecular orbital theory",
    abstract = "This Letter proposes two schemes for the efficient evaluation of electron repulsion integrals required for the explicitly correlated Gaussian-nuclear orbital plus molecular orbital (ECG-NOMO) theory, which offers accurate descriptions for electrons and nuclei. Two schemes, i.e., fully analytical and hybrid schemes for analytical and numerical integrations, for the ECG-NOMO/Hartree-Fock theory are assessed. Illustrative applications of these schemes to two-electron diatomic molecules demonstrate that the ECG-NOMO/HF theory provides significantly accurate zero-point energies within 123.5 cm -1 deviation when compared with the experimental data.",
    author = "Hiroaki Nishizawa and Minoru Hoshino and Yutaka Imamura and Hiromi Nakai",
    year = "2012",
    month = "1",
    day = "10",
    doi = "10.1016/j.cplett.2011.11.023",
    language = "English",
    volume = "521",
    pages = "142--149",
    journal = "Chemical Physics Letters",
    issn = "0009-2614",
    publisher = "Elsevier",

    }

    TY - JOUR

    T1 - Evaluation of electron repulsion integral of the explicitly correlated Gaussian-nuclear orbital plus molecular orbital theory

    AU - Nishizawa, Hiroaki

    AU - Hoshino, Minoru

    AU - Imamura, Yutaka

    AU - Nakai, Hiromi

    PY - 2012/1/10

    Y1 - 2012/1/10

    N2 - This Letter proposes two schemes for the efficient evaluation of electron repulsion integrals required for the explicitly correlated Gaussian-nuclear orbital plus molecular orbital (ECG-NOMO) theory, which offers accurate descriptions for electrons and nuclei. Two schemes, i.e., fully analytical and hybrid schemes for analytical and numerical integrations, for the ECG-NOMO/Hartree-Fock theory are assessed. Illustrative applications of these schemes to two-electron diatomic molecules demonstrate that the ECG-NOMO/HF theory provides significantly accurate zero-point energies within 123.5 cm -1 deviation when compared with the experimental data.

    AB - This Letter proposes two schemes for the efficient evaluation of electron repulsion integrals required for the explicitly correlated Gaussian-nuclear orbital plus molecular orbital (ECG-NOMO) theory, which offers accurate descriptions for electrons and nuclei. Two schemes, i.e., fully analytical and hybrid schemes for analytical and numerical integrations, for the ECG-NOMO/Hartree-Fock theory are assessed. Illustrative applications of these schemes to two-electron diatomic molecules demonstrate that the ECG-NOMO/HF theory provides significantly accurate zero-point energies within 123.5 cm -1 deviation when compared with the experimental data.

    UR - http://www.scopus.com/inward/record.url?scp=84855205615&partnerID=8YFLogxK

    UR - http://www.scopus.com/inward/citedby.url?scp=84855205615&partnerID=8YFLogxK

    U2 - 10.1016/j.cplett.2011.11.023

    DO - 10.1016/j.cplett.2011.11.023

    M3 - Article

    VL - 521

    SP - 142

    EP - 149

    JO - Chemical Physics Letters

    JF - Chemical Physics Letters

    SN - 0009-2614

    ER -