期刊
JOURNAL OF CHEMICAL PHYSICS
卷 130, 期 13, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.3116792
关键词
coupled cluster calculations; electron correlations; molecular electronic states
资金
- Deutsche Forschungsgemeinschaft [KO 2773/2]
A way to incorporate explicit electron correlation into connected triple excitations in coupled-cluster theory is proposed. The new ansatz is applied to the coupled-cluster singles and doubles model with noniterative triple excitations [CCSD(T)] and does not introduce any further sets of equations to be solved. A first implementation using automated generation and string-based evaluation of the explicit expressions is reported. The results demonstrate that the ansatz significantly enhances the basis set convergence of the noniterative triple excitation correction and thus improves upon previous approaches to explicitly correlated CCSD(T).
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