Excited state geometry optimizations by time-dependent density functional theory based on the fragment molecular orbital method

被引：27

作者：

Chiba, Mahito ^{[1
]}

Fedorov, Dmitri G. ^{[1
]}

Nagata, Takeshi ^{[1
]}

Kitaura, Kazuo ^{[1
,2
]}

机构：

[1] Natl Inst Adv Ind Sci & Technol, Res Inst Computat Sci, Tsukuba, Ibaraki 3058568, Japan

[2] Kyoto Univ, Grad Sch Pharmaceut Sci, Sakyo Ku, Kyoto 6068501, Japan

来源：

CHEMICAL PHYSICS LETTERS | 2009年 / 474卷 / 1-3期

关键词：

POLARIZABLE CONTINUUM MODEL; EXCITATION-ENERGIES; CLUSTER-EXPANSION; WAVE-FUNCTION; APPROXIMATION; SCHEME;

D O I：

10.1016/j.cplett.2009.04.057

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The energy gradient method is introduced to the fragment molecular orbital based time-dependent density functional theory (FMO-TDDFT), which we have recently developed to calculate excitation energies of large systems by dividing them into fragments. By using the energy gradient of FMO-TDDFT, excited state geometry optimizations of a polypeptide and solvated formaldehyde are carried out using the LC-BOP functional and the 6-31G* basis set. The accuracy of the optimized structures and the excitation energies in comparison to conventional TDDFT is discussed. (C) 2009 Published by Elsevier B. V.

引用

页码：227 / 232

页数：6

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