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摘要
Extensions of multireference equation of motion coupled cluster theory (MR-EOMCC) [D. Datta and M. Nooijen, J. Chem. Phys. 137, 204107 (2012)] are presented that include additional correlation effects into the global, internally contracted similarity transformation, induced by the cluster operators. As a result the final uncontracted diagonalization space can be more compact than in the parent MR-EOMCC approach. A wide range of applications, including transition metal atomic excitation spectra, a large set of valence excited states of organic compounds, and potential energy surfaces of ground and excited states of butadiene, is presented to benchmark the applicability of the parent MR-EOMCC methodology and its new variations.
- 出版日期2013-4-7
