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Uncoupled multireference state-specific Mukherjee's coupled cluster method with triexcitations
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SYSNO ASEP 0356821 Druh ASEP J - Článek v odborném periodiku Zařazení RIV J - Článek v odborném periodiku Poddruh J Článek ve WOS Název Uncoupled multireference state-specific Mukherjee's coupled cluster method with triexcitations Tvůrce(i) Demel, Ondřej (UFCH-W) RID, ORCID, SAI
Bhaskaran-Nair, Kiran (UFCH-W)
Pittner, Jiří (UFCH-W) RID, ORCIDZdroj.dok. Journal of Chemical Physics. - : AIP Publishing - ISSN 0021-9606
Roč. 133, č. 13 (2010), s. 134106Poč.str. 8 s. Jazyk dok. eng - angličtina Země vyd. US - Spojené státy americké Klíč. slova clusters ; triexcitations ; ab initio quantum chemistry Vědní obor RIV CF - Fyzikální chemie a teoretická chemie CEP GA203/07/0070 GA ČR - Grantová agentura ČR GPP208/10/P041 GA ČR - Grantová agentura ČR CEZ AV0Z40400503 - UFCH-W (2005-2011) UT WOS 000282699800009 DOI 10.1063/1.3495679 Anotace We have developed the uncoupled version of multireference Mukherjee's coupled cluster method with connected triexcitations. The method has been implemented in ACES II program package. The agreement between the uncoupled and the standard version of Mukherjee's multireference coupled cluster method has been reported previously at the singles and doubles level by Das et al. [J. Mol. Struct.: THEOCHEM 79, 771 (2006); Chem. Phys. 349, 115 (2008)]. The aim of this article is to investigate this method further, in order to establish how its performance changes with the size of the basis set, size of the model space, multireference character of different molecules, and inclusion of connected triple excitations. Assessment of the new method has been performed on the singlet methylene, potential energy curve of fluorine molecule, and third b (1)Sigma(+)(g) electronic state of oxygen molecule. Pracoviště Ústav fyzikální chemie J.Heyrovského Kontakt Michaela Knapová, michaela.knapova@jh-inst.cas.cz, Tel.: 266 053 196 Rok sběru 2011
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