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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 (CC BY 3.0).
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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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