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Multireference state-specific Mukherjee's coupled cluster method with noniterative triexcitations using uncoupled approximation
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SYSNO ASEP 0361408 Druh ASEP J - Článek v odborném periodiku Zařazení RIV J - Článek v odborném periodiku Poddruh J Článek ve WOS Název Multireference state-specific Mukherjee's coupled cluster method with noniterative triexcitations using uncoupled approximation Tvůrce(i) Bhaskaran-Nair, Kiran (UFCH-W)
Demel, Ondřej (UFCH-W) RID, ORCID, SAI
Šmydke, Jan (UFCH-W) RID
Pittner, Jiří (UFCH-W) RID, ORCIDZdroj.dok. Journal of Chemical Physics. - : AIP Publishing - ISSN 0021-9606
Roč. 134, č. 15 (2011), s. 154106Poč.str. 11 s. Jazyk dok. eng - angličtina Země vyd. US - Spojené státy americké Klíč. slova Schroedinger perturbation theory ; size-extensitivity correction ; singlet-triplet separation 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 000289840200007 DOI 10.1063/1.3573373 Anotace A new version of the multireference Mukherjee's coupled cluster method with perturbative triexcitations has been formulated, which is based on the uncoupled approximation applied to the triples equation. In contrast to the method developed by Evangelista et al. [J. Chem. Phys. 132, 074107 (2010)], the proposed approach does not require to solve the equation for T(3) amplitudes iteratively, yet yields results of essentially the same quality. The method, abbreviated as MR MkCCSD(Tu), has been implemented in the ACES II program package and its assessment has been performed on the BeH(2) model and on the tetramethyleneethane molecule. Pracoviště Ústav fyzikální chemie J.Heyrovského Kontakt Michaela Knapová, michaela.knapova@jh-inst.cas.cz, Tel.: 266 053 196 Rok sběru 2012
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