COUPLED-CLUSTER METHOD FOR OPEN-SHELL SINGLET-STATES

被引：97
作者：
BALKOVA, A
BARTLETT, RJ
机构：
[1] UNIV FLORIDA, QUANTUM THEORY PROJECT, GAINESVILLE, FL 32611 USA
[2] SLOVAK UNIV TECHNOL BRATISLAVA, FAC CHEM TECHNOL, DEPT ORGAN CHEM, CS-81237 BRATISLAVA, CZECHOSLOVAKIA
来源：
CHEMICAL PHYSICS LETTERS | 1992年 / 193卷 / 05期
关键词：
D O I：
10.1016/0009-2614(92)85644-P
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：
Open-shell singlet states of molecules must be described by two (spin-orbital) determinants, hence they cannot be calculated with standard single-reference correlated methods. We show that this problem can be solved using elements of the Hilbert space multi-reference coupled-cluster theory. Explicit algebraic equations are introduced and their application is illustrated by studying several excited states of ozone, ketene and diazomethane. Comparison with Fock space multi-reference coupled-cluster solutions is presented.
引用
收藏
页码：364 / 372
页数：9
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