The application of CAM-B3LYP to the charge-transfer band problem of the zincbacteriochlorin-bacteriochlorin complex

被引：260

作者：

Kobayashi, R

Amos, RD

机构：

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

[2] Australian Natl Univ, Res Sch Chem, Canberra, ACT 0200, Australia

来源：

CHEMICAL PHYSICS LETTERS | 2006年 / 420卷 / 1-3期

关键词：

D O I：

10.1016/j.cplett.2005.12.040

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 inability of standard density functionals to correctly predict charge-transfer excitation bands is a well-known problem. This shortcoming has been attributed to the incorrect treatment by the functionals of the long-range exchange potential. Accordingly, a number of long-range corrected schemes have been proposed to deal with this situation. We have applied the CAM-B3LYP variant to the zincbacteriochlorin-bacteriochlorin complex, a system which highlights this problem, and have found a significant improvement in the calculation of its excitation bands over other functionals. In particular, the spuriously low charge-transfer states found previously do not appear for CAM-B3LYP. (c) 2005 Elsevier B.V. All rights reserved.

引用

页码：106 / 109

页数：4

共 25 条

[1] Treatment of electronic excitations within the adiabatic approximation of time dependent density functional theory [J].