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Perturbative triples correction for explicitly correlated Mukherjee's state-specific coupled cluster method

SYSNO ASEP	0424324
Document Type	J - Journal Article
R&D Document Type	Journal Article
Subsidiary J	Článek ve WOS
Title	Perturbative triples correction for explicitly correlated Mukherjee's state-specific coupled cluster method
Author(s)	Demel, Ondřej (UFCH-W)_{RID, ORCID, SAI} Kedžuch, S. (SK) Noga, J. (SK) Pittner, Jiří (UFCH-W)_{RID, ORCID}
Source Title	Molecular Physics. - : Taylor & Francis - ISSN 0026-8976 Roč. 111, 16-17 (2013), s. 2477-2488
Number of pages	12 s.
Language	eng - English
Country	GB - United Kingdom
Keywords	explicitly correlated ; coupled cluster ; multireference
Subject RIV	CF - Physical ; Theoretical Chemistry
R&D Projects	GPP208/10/P041 GA ČR - Czech Science Foundation (CSF)
	GAP208/11/2222 GA ČR - Czech Science Foundation (CSF)
Institutional support	UFCH-W - RVO:61388955
UT WOS	000327954200011
EID SCOPUS	84885172744
DOI	10.1080/00268976.2013.809488
Annotation	This paper reports incorporation of the perturbative triples correction within the explicitly correlated Mukherjee's multireference coupled cluster method using the SP ansatz. In accord with the standard approximation, these corrections are not directly entered by the correlation factor amplitudes, but the explicitly correlated part of the effective Hamiltonian is included in full. The performance of the new method is tested on singlet methylene, potential curve of fluorine molecule and automerisation barrier of cyclobutadiene. It has been found that the convergence pattern of the MkCCSD(T)-F12 results with increasing basis set is improved by approximately one cardinal number, as compared to conventional MkCCSD(T). This improvement appears at the level of single and double excitations, whereas no significant impact of the explicit treatment of the electron correlation on the (T) correction has been observed, in analogy to a single-reference approach.
Workplace	J. Heyrovsky Institute of Physical Chemistry
Contact	Michaela Knapová, michaela.knapova@jh-inst.cas.cz, Tel.: 266 053 196
Year of Publishing	2014

Number of the records: 1