To Multireference or not to Multireference: That is the Question?

被引：77

作者：

Bartlett, Rodney J. ^{[1
,2
]}

机构：

[1] Quantum Theory Project, Dept Chem, POB 118435, Gainesville, FL 32611 USA

[2] Quantum Theory Project, Dept Phys, Gainesville, FL 32611 USA

来源：

INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES | 2002年 / 3卷 / 06期

关键词：

multireference; coupled cluster; Bloch equation; Fock space; Hilbert space;

D O I：

10.3390/i3060579

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：

I present a personal viewpoint on multi-reference coupled-cluster theory, its pros and cons. I also suggest some criteria that should be satisfied by multi-reference CC, not the least of which is to develop a tool that will be (almost!) as easy to apply as today's powerful array of single reference coupled-cluster methods. Some approaches like the equation of motion CC method offers a multi-reference description of some target states, while being entirely single reference in execution. Perhaps it offers a model for further generalization to a wider array of multi-reference problems.

引用

页码：579 / 603

页数：25

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