期刊
JOURNAL OF CHEMICAL PHYSICS
卷 132, 期 2, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.3291040
关键词
coupled cluster calculations; excited states; HF calculations; perturbation theory
资金
- Deutsche Forschungsgemeinschaft [TE 644/1, KO 2773/2]
- Royal Society
In explicitly correlated coupled-cluster singles and doubles [CCSD(F12)] calculations, the basis set incompleteness error in the double excitations is reduced to such an extent that the error in the Hartree-Fock energy and the error in the single excitations become important. Using arguments from perturbation theory to systematically truncate the coupled-cluster singles and CCSD(F12) Lagrangians, a series of coupled-cluster models are proposed and studied that reduce these basis set incompleteness errors through additional single excitations into a complementary auxiliary basis. Convergence with model and size of complementary basis is rapid and there appears to be no need to go beyond second-order models. Our iterative second-order approach is a slight improvement over the existing noniterative approach, but its main advantage is that it is suitable for response theory.
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