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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
Int. J. Mol. Sci. 2002, 3(6), 579-603; https://0-doi-org.brum.beds.ac.uk/10.3390/i3060579
Received: 17 April 2002 / Accepted: 19 April 2002 / Published: 30 June 2002
(This article belongs to the Special Issue Multireference Quantum Chemical Methods)
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. View Full-Text
Keywords: multireference; coupled cluster; Bloch equation; Fock space; Hilbert space multireference; coupled cluster; Bloch equation; Fock space; Hilbert space
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MDPI and ACS Style

Bartlett, R.J. To Multireference or not to Multireference: That is the Question? Int. J. Mol. Sci. 2002, 3, 579-603. https://0-doi-org.brum.beds.ac.uk/10.3390/i3060579

AMA Style

Bartlett RJ. To Multireference or not to Multireference: That is the Question? International Journal of Molecular Sciences. 2002; 3(6):579-603. https://0-doi-org.brum.beds.ac.uk/10.3390/i3060579

Chicago/Turabian Style

Bartlett, Rodney J. 2002. "To Multireference or not to Multireference: That is the Question?" International Journal of Molecular Sciences 3, no. 6: 579-603. https://0-doi-org.brum.beds.ac.uk/10.3390/i3060579

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