Dipole moments in excited state DFT calculations

被引：26

作者：

Amos, RD ^{[1
]}

机构：

[1] Australian Natl Univ, Supercomp Facil, Canberra, ACT 0200, Australia

来源：

CHEMICAL PHYSICS LETTERS | 2002年 / 364卷 / 5-6期

关键词：

D O I：

10.1016/S0009-2614(02)01349-0

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：

A comparison is made between dipole moments calculated with and without the relaxation terms in the one-particle density matrix in excited state DFT calculations. It is concluded that there is a significant difference, and that results which do not include relaxation effects should not be used. (C) 2002 Elsevier Science B.V. All rights reserved.

引用

页码：612 / 615

页数：4

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