The multi-state CASPT2 method

被引：1298
|
作者：
Finley, J
Malmqvist, PA
Roos, BO
Serrano-Andres, L
机构：
[1] Chem Ctr Lund, Dept Theoret Chem, S-22100 Lund, Sweden
[2] Univ Valencia, Dept Quim Fis, E-46100 Burjassot, Spain
来源：
CHEMICAL PHYSICS LETTERS | 1998年 / 288卷 / 2-4期
关键词：
D O I：
10.1016/S0009-2614(98)00252-8
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：
An extension of the multiconfigurational second-order perturbation approach CASPT2 is suggested, where several electronic states are coupled at second order via an effective-Hamiltonian approach. The method has been implemented into the MOLCAS-4 program system, where it will replace the single-state CASPT2 program. The accuracy of the method is illustrated through calculations of the ionic-neutral avoided crossing in the potential curves for LiF and of the valence-Rydberg mixing in the V-state of the ethylene molecule. (C) 1998 Elsevier Science B.V. All rights reserved.
引用
收藏
页码：299 / 306
页数：8
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