期刊
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷 10, 期 28, 页码 4119-4127出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/b803727b
关键词
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A generalization of the spin-component scaling and scaled opposite-spin modi. cations of secondorder Moller-Plesset perturbation theory to the approximate coupled-cluster singles-and-doubles model CC2 (termed SCS-CC2 and SOS-CC2) is discussed and a preliminary implementation of ground and excited state energies and analytic gradients is reported. The computational results for bond distances, harmonic frequencies, adiabatic and 0-0 excitation energies are compared with experimental results to benchmark their performance. It is found that both variants of the spin-scaling increase the robustness of CC2 against strong correlation effects and lead for this method even to somewhat larger improvements than those observed for second-order Moller-Plesset perturbation theory. The spin-component scaling also enhances systematically the accuracy of CC2 for 0-0 excitation energies for pi -> pi* and n -> pi* transitions, if geometries are determined at the same level.
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