A matrix coupled-cluster correction to the multi-reference configuration interaction method

被引：1

作者：

Meissner, Leszek ^{[1
]}

机构：

[1] Nicholas Copernicus Univ, Inst Phys, PL-87100 Torun, Poland

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2006年 / 768卷 / 1-3期

关键词：

electron correlation; multi-reference configuration interaction method; coupled-cluster method; Davidson-type corrections;

D O I：

10.1016/j.theochem.2006.05.016

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 matrix coupled-cluster (CC) correction to the multi-reference configuration interaction method with singles and doubles (MR-CISD) is proposed. The MR-CISD method can be expressed in terms of the wave operator and effective Hamiltonian, and the correction is designed to modify the MR-CISD effective Hamiltonian matrix. That allows us to improve the description of dynamic correlation for several MR-CISD states at a time that can be especially convenient when excited states are considered. The correction provides an estimate of the effect of excitations that are not present in the MR-CISD expansion in a coupled-cluster manner. The performance of the method is investigated in preliminary calculations for two model systems. (c) 2006 Elsevier B.V. All rights reserved.

引用

页码：63 / 69

页数：7

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