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

International Journal of Molecular Sciences

关键词: multireference;    coupled cluster;    Bloch equation;    Fock space;    Hilbert space;   

DOI  :  10.3390/i3060579

来源: mdpi

【 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.

【 授权许可】

Unknown   
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