Alternative Multi-reference State-specific Coupled Cluster Wave Functions

被引：12

作者：

Adamowicz, Ludwik ^{[1
,2
]}

Malrieu, Jean-Paul ^{[1
]}

Ivanov, Vladimir V. ^{[2
,3
]}

机构：

[1] Univ Toulouse 3, Lab Phys Quant, IRSAMC, F-31062 Toulouse, France

[2] Univ Arizona, Dept Chem, Tucson, AZ 85721 USA

[3] Kharkov AM Gorkii State Univ, Dept Chem, UA-310077 Kharkov, Ukraine

来源：

INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES | 2002年 / 3卷 / 05期

基金：

美国国家科学基金会;

关键词：

electronic wave function; coupled cluster method; multi-reference; state-selective approach; spin-adapted wave function; electronic excited states;

D O I：

10.3390/i3050522

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

An analysis of alternative expressions of the state-specific (SS) multi-reference (MR) coupled cluster (CC) wave functions is presented. The approach utilizes the CASSCF (complete active space self consistent field) wave function as the reference. It is designed specifically for calculating excited electronic states. The cluster structure of the CC wave operator and the origin(s) for the cluster expansion(s) are the key features of the development. Test calculations reveal some interesting features of the SMRCC approaches.

引用

页码：522 / 549

页数：28

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