期刊
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
卷 3, 期 6, 页码 676-709出版社
MDPI AG
DOI: 10.3390/i3060676
关键词
Coupled-cluster theory; Multi-reference formalism; State-universal multi-reference coupled-cluster method; Many-body perturbation theory; Method of moments of coupled-cluster equations
资金
- Chemical Sciences, Geosciences and Biosciences Division, Office of Basic Energy Sciences, Office of Science, U.S. Department of Energy [DE-FG02-01ER15228]
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.
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