Int. J. Mol. Sci. 2002, 3(6), 676-709; doi:10.3390/i3060676
Article

The State-Universal Multi-Reference Coupled-Cluster Theory: An Overview of Some Recent Advances

Department of Chemistry, Michigan State University, East Lansing, Michigan 48824, USA
* Author to whom correspondence should be addressed.
Received: 23 December 2001; Accepted: 21 March 2002 / Published: 30 June 2002
(This article belongs to the Special Issue Multireference Quantum Chemical Methods)
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Abstract: Some recent advances in the area of multi-reference coupled-cluster theory of the state-universal type are overviewed. An emphasis is placed on the following new developments: (i) the idea of combining the state-universal multi-reference coupled-cluster singles and doubles method (SUMRCCSD) with the multi-reference many-body perturbation theory (MRMBPT), in which cluster amplitudes of the SUMRCCSD formalism that carry only core and virtual orbital indices are replaced by their first-order MRMBPT estimates; and (ii) the idea of combining the recently proposed method of moments of coupled-cluster equations with the SUMRCC formalism. It is demonstrated that the new SUMRCCSD(1) method, obtained by approximating the SUMRCCSD cluster amplitudes carrying only core and virtual orbital indices by their first-order MRMBPT values, provides the results that are comparable to those obtained with the complete SUMRCCSD approach.
Keywords: Coupled-cluster theory; Multi-reference formalism; State-universal multireference coupled-cluster method; Many-body perturbation theory; Method of moments of coupled-cluster equations

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MDPI and ACS Style

Piecuch, P.; Kowalski, K. The State-Universal Multi-Reference Coupled-Cluster Theory: An Overview of Some Recent Advances. Int. J. Mol. Sci. 2002, 3, 676-709.

AMA Style

Piecuch P, Kowalski K. The State-Universal Multi-Reference Coupled-Cluster Theory: An Overview of Some Recent Advances. International Journal of Molecular Sciences. 2002; 3(6):676-709.

Chicago/Turabian Style

Piecuch, Piotr; Kowalski, Karol. 2002. "The State-Universal Multi-Reference Coupled-Cluster Theory: An Overview of Some Recent Advances." Int. J. Mol. Sci. 3, no. 6: 676-709.

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