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

Yutaka Imamura, Takeshi Baba, Hiromi Nakai

研究成果: Article査読

4 被引用数 (Scopus)

抄録

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.

本文言語English
ページ(範囲)528-529
ページ数2
ジャーナルChemistry Letters
38
6
DOI
出版ステータスPublished - 2009 7 20

ASJC Scopus subject areas

  • Chemistry(all)

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