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

4 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 Jul 20

ASJC Scopus subject areas

  • Chemistry(all)

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