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Int. J. Mol. Sci. 2002, 3(6), 579-603; doi:10.3390/i3060579
Article

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

Quantum Theory Project, Departments of Chemistry and Physics, P.O. Box 118435, Gainesville, Florida 32611-8435 USA
Received: 17 April 2002 / Accepted: 19 April 2002 / Published: 30 June 2002
(This article belongs to the Special Issue Multireference Quantum Chemical Methods)
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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: multireference; coupled cluster; Bloch equation; Fock space; Hilbert space multireference; coupled cluster; Bloch equation; Fock space; Hilbert space
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

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Bartlett, R.J. To Multireference or not to Multireference: That is the Question? Int. J. Mol. Sci. 2002, 3, 579-603.

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