期刊
CHEMICAL PHYSICS LETTERS
卷 511, 期 4-6, 页码 418-423出版社
ELSEVIER
DOI: 10.1016/j.cplett.2011.06.023
关键词
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资金
- Grant Agency of the Ministry of Education of the Slovak Republic
- Slovak Academy of Sciences [2/0079/09]
- Slovak Research and Development Agency [APVV LPP-0343-09]
- Grant Agency of the Czech Republic (GACR) [208/11/2222]
This Letter reports development and implementation of the explicitly correlated multireference Brillouin Wigner (MR BW-CC) coupled cluster method with Slater type geminals. The performance of the new approach is tested on the H4 model system and the dissociation curve of the fluorine molecule. Like in single reference methods, results show a dramatically improved convergence of total energies towards complete basis set limit as compared to a conventional MR BW-CC approach. In comparison with previously reported calculations with a linear correlation factor, there is a better performance for calculations in smaller basis sets. (C) 2011 Elsevier B.V. All rights reserved.
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