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^*

^*Corresponding author for this work

School of Advanced Science and Engineering

Research output: Contribution to journal › Article › peer-review

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 language	English
Pages (from-to)	528-529
Number of pages	2
Journal	Chemistry Letters
Volume	38
Issue number	6
DOIs	https://doi.org/10.1246/cl.2009.528
Publication status	Published - 2009

ASJC Scopus subject areas

Chemistry(all)

Access to Document

10.1246/cl.2009.528

Cite this

@article{382a580c3d314aea8f4c568ce0dd78f0,

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

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",

year = "2009",

doi = "10.1246/cl.2009.528",

language = "English",

volume = "38",

pages = "528--529",

journal = "Chemistry Letters",

issn = "0366-7022",

publisher = "Chemical Society of Japan",

number = "6",

}

TY - JOUR

T1 - Extension of frozen-orbital analysis to the Tamm-Dancoff approximation to time-dependent density functional theory

AU - Imamura, Yutaka

AU - Baba, Takeshi

AU - Nakai, Hiromi

PY - 2009

Y1 - 2009

N2 - 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.

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.

UR - http://www.scopus.com/inward/record.url?scp=67650487432&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=67650487432&partnerID=8YFLogxK

U2 - 10.1246/cl.2009.528

DO - 10.1246/cl.2009.528

M3 - Article

AN - SCOPUS:67650487432

SN - 0366-7022

VL - 38

SP - 528

EP - 529

JO - Chemistry Letters

JF - Chemistry Letters

IS - 6

ER -

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

Abstract

ASJC Scopus subject areas

Access to Document

Other files and links

Fingerprint

Cite this