期刊
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
卷 9, 期 1, 页码 418-431出版社
AMER CHEMICAL SOC
DOI: 10.1021/ct3009528
关键词
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资金
- Combustion Energy Frontier Research Center
- U.S. Department of Energy, Office of Science, Office of Basic Energy Science [DE-SC0001198]
We examine the accuracy of single-reference and multi-reference correlated wave function methods for predicting accurate energies and potential energy curves of biradicals. The biradicals considered are intermediate species along the bond dissociation coordinates for breaking the F-F bond in F-2, the O-O bond in H2O2, and the C-C bond in CH3CH3. We apply a host of single-reference and multireference approximations in a consistent way to the same cases to provide a better assessment of their relative accuracies than was previously possible. The most accurate method studied is coupled cluster theory with all connected excitations through quadruples, CCSDTQ. Without explicit quadruple excitations, the most accurate potential energy curves are obtained by the single-reference RCCSDt method, followed, in order of decreasing accuracy, by UCCSDT, RCCSDT, UCCSDt, seven multireference methods, including perturbation theory, configuration interaction, and coupled-cluster methods (with MRCI+Q being the best and Mk-MR-CCSD the least accurate), four CCSD(T) methods, and then CCSD.
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