期刊
CHEMICAL PHYSICS LETTERS
卷 418, 期 4-6, 页码 467-474出版社
ELSEVIER
DOI: 10.1016/j.cplett.2005.10.116
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We propose the non-iterative, completely renormalized (CR) coupled-cluster (CC) approaches, including the CR-CC(2,3) method which offers considerable improvements over the CCSD(T) approach without a significant increase in the computer effort. The CR-CC(2,3) method, in which the CCSD (CC singles and doubles) energy is corrected for the effect of triples, is size extensive, competitive with CCSD(T) in calculations for non-degenerate states, and as accurate as the expensive CC approach with singles, doubles, and triples in the bond-breaking region. Calculations of the activation enthalpy for the thermal isomerizations of cyclopropane involving trimethylene suggest that CR-CC(2,3) may be applicable to biradicals. (c) 2005 Elsevier B.V. All rights reserved.
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