To Multireference or not to Multireference: That is the Question?
Open Access
- 29 June 2002
- journal article
- research article
- Published by MDPI AG in International Journal of Molecular Sciences
- Vol. 3 (6) , 579-603
- https://doi.org/10.3390/i3060579
Abstract
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.Keywords
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