Počet záznamů: 1

Implementation of the multireference Brillouin-Wigner and Mukherjee's coupled cluster methods with non-iterative triple excitations utilizing reference-level parallelism

SYSNO ASEP	0384505
Druh ASEP	J - Článek v odborném periodiku
Zařazení RIV	J - Článek v odborném periodiku
Poddruh J	Článek ve WOS
Název	Implementation of the multireference Brillouin-Wigner and Mukherjee's coupled cluster methods with non-iterative triple excitations utilizing reference-level parallelism
Tvůrce(i)	Bhaskaran-Nair, Kiran (UFCH-W) Brabec, Jiří (UFCH-W)_{RID, ORCID} Apra, E. (US) van Dam, H. J. J. (US) Pittner, Jiří (UFCH-W)_{RID, ORCID}
Zdroj.dok.	Journal of Chemical Physics. - : AIP Publishing - ISSN 0021-9606 Roč. 137, č. 9 (2012), 094112
Poč.str.	12 s.
Jazyk dok.	eng - angličtina
Země vyd.	US - Spojené státy americké
Klíč. slova	multireference methods ; molecular applications ; Brillouin-Wogner
Vědní obor RIV	CF - Fyzikální chemie a teoretická chemie
CEP	GAP208/11/2222 GA ČR - Grantová agentura ČR
Institucionální podpora	UFCH-W - RVO:61388955
UT WOS	000309092000020
DOI	10.1063/1.4747698
Anotace	In this paper we discuss the performance of the non-iterative state-specific multireference coupled cluster (SS-MRCC) methods accounting for the effect of triply excited cluster amplitudes. The corrections to the Brillouin-Wigner and Mukherjee's MRCC models based on the manifold of singly and doubly excited cluster amplitudes (BW-MRCCSD and Mk-MRCCSD, respectively) are tested and compared with exact full configuration interaction results for small systems (H2O, N-2, and Be-3). For the larger systems (naphthyne isomers) the BW-MRCC and Mk-MRCC methods with iterative singles, doubles, and non-iterative triples (BW-MRCCSD(T) and Mk-MRCCSD(T)) are compared against the results obtained with single reference coupled cluster methods. We also report on the parallel performance of the non-iterative implementations based on the use of processor groups.
Pracoviště	Ústav fyzikální chemie J.Heyrovského
Kontakt	Michaela Knapová, michaela.knapova@jh-inst.cas.cz, Tel.: 266 053 196
Rok sběru	2013

Počet záznamů: 1