About: Multireference state-specific Mukherjee's coupled cluster method with noniterative triexcitations using uncoupled approximation

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	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. 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. (en)
Title	Multireference state-specific Mukherjee's coupled cluster method with noniterative triexcitations using uncoupled approximation Multireference state-specific Mukherjee's coupled cluster method with noniterative triexcitations using uncoupled approximation (en)
skos:prefLabel	Multireference state-specific Mukherjee's coupled cluster method with noniterative triexcitations using uncoupled approximation Multireference state-specific Mukherjee's coupled cluster method with noniterative triexcitations using uncoupled approximation (en)
skos:notation	RIV/61388955:_____/11:00361408!RIV12-GA0-61388955
http://linked.open...avai/predkladatel	Ústav fyzikální chemie J. Heyrovského AV ČR, v.v.i.
http://linked.open...avai/riv/aktivita	P Z
http://linked.open...avai/riv/aktivity	P(GA203/07/0070), P(GPP208/10/P041), Z(AV0Z40400503)
http://linked.open...iv/cisloPeriodika	15
http://linked.open...vai/riv/dodaniDat	2012
http://linked.open...aciTvurceVysledku	Pittner, Jiří Šmydke, Jan Demel, Ondřej Bhaskaran-Nair, Kiran
http://linked.open.../riv/druhVysledku	J - Článek v odborném periodiku
http://linked.open...iv/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open...titaPredkladatele	Ústav fyzikální chemie J. Heyrovského AV ČR, v.v.i.
http://linked.open...dnocenehoVysledku	214334
http://linked.open...ai/riv/idVysledku	RIV/61388955:_____/11:00361408
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	Schroedinger perturbation theory; size-extensitivity correction; singlet-triplet separation (en)
http://linked.open.../riv/klicoveSlovo	Schroedinger perturbation theory size-extensitivity correction singlet-triplet separation
http://linked.open...odStatuVydavatele	US - Spojené státy americké
http://linked.open...ontrolniKodProRIV	[BDD3F4338329]
http://linked.open...i/riv/nazevZdroje	Journal of Chemical Physics
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	4 (xsd:int)
http://linked.open...cetTvurcuVysledku	4 (xsd:int)
http://linked.open...vavai/riv/projekt	Computer-aided implementation of multireference coupled cluster methods Partially internally contracted Hilbert space multireference coupled cluster method.
http://linked.open...UplatneniVysledku	2011
http://linked.open...v/svazekPeriodika	134
http://linked.open...iv/tvurceVysledku	Pittner, Jiří Bhaskaran-Nair, Kiran Demel, Ondřej Šmydke, Jan
http://linked.open...ain/vavai/riv/wos	000289840200007
http://linked.open...n/vavai/riv/zamer	Struktura, reaktivita a dynamika molekulárních a biomolekulárních systémů: teorie, experiment, aplikace
issn	0021-9606
number of pages	11 (xsd:int)
http://bibframe.org/vocab/doi	10.1063/1.3573373
is http://linked.open...avai/riv/vysledek of	Multireference state-specific Mukherjee's coupled cluster method with noniterative triexcitations using uncoupled approximation Multireference state-specific Mukherjee's coupled cluster method with noniterative triexcitations using uncoupled approximation

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