Extension of frozen-orbital analysis to the Tamm-Dancoff approximation to time-dependent density functional theory

Yutaka Imamura, Takeshi Baba, Hiromi Nakai

    Research output: Contribution to journalArticle

    2 Citations (Scopus)

    Abstract

    Frozen-orbital analysis (FZOA), which has been proposed in order to analyze excitations between degenerate orbitals, is extended to the Tamm-Dancoff approximation to time-dependent density functional theory (TDDFT/TDA), FZOA for TDDFT/TDA with BLYP and B3LYP is applied to a CO molecule, and the difference between TDDFT/TDA and configuration interaction singles (CIS) is discussed.

    Original languageEnglish
    Pages (from-to)528-529
    Number of pages2
    JournalChemistry Letters
    Volume38
    Issue number6
    DOIs
    Publication statusPublished - 2009

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    Carbon Monoxide
    Density functional theory
    Molecules

    ASJC Scopus subject areas

    • Chemistry(all)

    Cite this

    Extension of frozen-orbital analysis to the Tamm-Dancoff approximation to time-dependent density functional theory. / Imamura, Yutaka; Baba, Takeshi; Nakai, Hiromi.

    In: Chemistry Letters, Vol. 38, No. 6, 2009, p. 528-529.

    Research output: Contribution to journalArticle

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