Multireference F12 coupled cluster theory: The Brillouin-Wigner approach with single and double excitations

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• 作者：Stanislav Kedž ; uch^a ; ^{stanislav.kedzuch@savba.sk"" rel=""nofollow} ; Ondř ; ej Demel^b ; ^{ondrej.demel@jh-inst.cas.cz"" rel=""nofollow} ; Jiř ; í ; Pittner^b ; ^{jiri.pittner@jh-inst.cas.cz"" rel=""nofollow} ; Seiichiro Ten-no^c ; ^d ; ^{tenno@cs.kobe-u.ac.jp"" rel=""nofollow} ; Jozef Noga^a ; ^e ; ^{jozef.noga@savba.sk"" rel=""nofollow}
• 刊名：Chemical Physics Letters
• 出版年：2011
• 出版时间：5 August 2011
• 年：2011
• 卷：511
• 期：4-6
• 页码：418-423
• 全文大小：395 K

文摘

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.