期刊
JOURNAL OF CHEMICAL PHYSICS
卷 137, 期 9, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.4747698
关键词
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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]
- U.S. Department of Energy's (DOE) Office of Biological and Environmental Research
- U.S. Department of Energy
- Office of Science of the U.S. Department of Energy [DE-AC05-000R22725]
In this paper we discuss the performance of the non-iterative state-specific multireference coupled cluster (SS-MRCC) methods accounting for the effect of triply excited cluster amplitudes. The corrections to the Brillouin-Wigner and Mukherjee's MRCC models based on the manifold of singly and doubly excited cluster amplitudes (BW-MRCCSD and Mk-MRCCSD, respectively) are tested and compared with exact full configuration interaction results for small systems (H2O, N-2, and Be-3). For the larger systems (naphthyne isomers) the BW-MRCC and Mk-MRCC methods with iterative singles, doubles, and non-iterative triples (BW-MRCCSD(T) and Mk-MRCCSD(T)) are compared against the results obtained with single reference coupled cluster methods. We also report on the parallel performance of the non-iterative implementations based on the use of processor groups. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4747698]
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