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

SYSNO ASEP	0424324
Druh ASEP	J - Článek v odborném periodiku
Zařazení RIV	J - Článek v odborném periodiku
Poddruh J	Článek ve WOS
Název	Perturbative triples correction for explicitly correlated Mukherjee's state-specific coupled cluster method
Tvůrce(i)	Demel, Ondřej (UFCH-W)_{RID, ORCID, SAI} Kedžuch, S. (SK) Noga, J. (SK) Pittner, Jiří (UFCH-W)_{RID, ORCID}
Zdroj.dok.	Molecular Physics. - : Taylor & Francis - ISSN 0026-8976 Roč. 111, 16-17 (2013), s. 2477-2488
Poč.str.	12 s.
Jazyk dok.	eng - angličtina
Země vyd.	GB - Velká Británie
Klíč. slova	explicitly correlated ; coupled cluster ; multireference
Vědní obor RIV	CF - Fyzikální chemie a teoretická chemie
CEP	GPP208/10/P041 GA ČR - Grantová agentura ČR
	GAP208/11/2222 GA ČR - Grantová agentura ČR
Institucionální podpora	UFCH-W - RVO:61388955
UT WOS	000327954200011
EID SCOPUS	84885172744
DOI	10.1080/00268976.2013.809488
Anotace	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.
Pracoviště	Ústav fyzikální chemie J.Heyrovského
Kontakt	Michaela Knapová, michaela.knapova@jh-inst.cas.cz, Tel.: 266 053 196
Rok sběru	2014

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