期刊
JOURNAL OF CHEMICAL PHYSICS
卷 137, 期 17, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.4764355
关键词
coupled cluster calculations; electron correlations; excited states; HF calculations; iterative methods; orbital calculations
资金
- Extreme Scale Computing Initiative
- Laboratory Directed Research and Development Program at Pacific Northwest National Laboratory
- Granting agency of the Czech Republic [208/11/2222]
- Department of Energy's Office of Biological and Environmental Research
- Battelle Memorial Institute [DE-AC06-76RLO-1830]
The concept of the model space underlying multireference coupled-cluster (MRCC) formulations is a powerful tool to deal with complex correlation effects for various electronic states. Here, we demonstrate that iterative state-specific MRCC methods (SS-MRCC) based on properly defined model spaces can be used to describe core-level excited states even when Hartree-Fock orbitals are utilized. We show that the SS-MRCC models with single and double excitations are comparable in accuracy to high-level single reference equation-of-motion coupled cluster (EOMCC) formalism. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4764355]
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