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

SYSNO ASEP	0361647
Document Type	J - Journal Article
R&D Document Type	Journal Article
Subsidiary J	Článek ve WOS
Title	Multireference F12 coupled cluster theory: The Brillouin-Wigner approach with single and double excitations
Author(s)	Kedžuch, S. (SK) Demel, Ondřej (UFCH-W)_{RID, ORCID, SAI} Pittner, Jiří (UFCH-W)_{RID, ORCID} Ten-no, S. (JP) Noga, J. (SK)
Source Title	Chemical Physics Letters. - : Elsevier - ISSN 0009-2614 Roč. 511, 4-6 (2011), s. 418-423
Number of pages	6 s.
Language	eng - English
Country	NL - Netherlands
Keywords	Brilluin-Wigner approach ; perturbation-theory ; model systems
Subject RIV	CF - Physical ; Theoretical Chemistry
R&D Projects	GAP208/11/2222 GA ČR - Czech Science Foundation (CSF)
CEZ	AV0Z40400503 - UFCH-W (2005-2011)
UT WOS	000293214900047
DOI	10.1016/j.cplett.2011.06.023
Annotation	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.
Workplace	J. Heyrovsky Institute of Physical Chemistry
Contact	Michaela Knapová, michaela.knapova@jh-inst.cas.cz, Tel.: 266 053 196
Year of Publishing	2012

Number of the records: 1