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

Yutaka Imamura; Takeshi Baba; Hiromi Nakai

doi:10.1246/cl.2009.528

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

Yutaka Imamura, Takeshi Baba, Hiromi Nakai^*

^*この研究の対応する著者

先進理工学部

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
巻	38
号	6
DOI	https://doi.org/10.1246/cl.2009.528
出版ステータス	Published - 2009

ASJC Scopus subject areas

化学 (全般)

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10.1246/cl.2009.528

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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.",

author = "Yutaka Imamura and Takeshi Baba and Hiromi Nakai",

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AU - Imamura, Yutaka

AU - Baba, Takeshi

AU - Nakai, Hiromi

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AB - 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.

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

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