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
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
收藏
页码:579 / 603
页数:25
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