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

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	We have formulated and implemented the multireference Mukherjee's coupled cluster method with connected singles, doubles, and perturbative triples [MR MkCCSD(T)] in the ACES II program package. Assessment of the new method has been performed on the first three electronic states of the oxygen molecule and on the automerization barrier of cyclobutadiene, where a comparison with other multireference CC treatments and with experimental data where available. The MR MkCCSD(T) method seems to be a promising candidate for an accurate, yet computationally tractable, treatment of systems where the static correlation plays an important role. We have formulated and implemented the multireference Mukherjee's coupled cluster method with connected singles, doubles, and perturbative triples [MR MkCCSD(T)] in the ACES II program package. Assessment of the new method has been performed on the first three electronic states of the oxygen molecule and on the automerization barrier of cyclobutadiene, where a comparison with other multireference CC treatments and with experimental data where available. The MR MkCCSD(T) method seems to be a promising candidate for an accurate, yet computationally tractable, treatment of systems where the static correlation plays an important role. (en)
Title	Multireference state-specific Mukherjee's coupled cluster method with noniterative triexcitations Multireference state-specific Mukherjee's coupled cluster method with noniterative triexcitations (en)
skos:prefLabel	Multireference state-specific Mukherjee's coupled cluster method with noniterative triexcitations Multireference state-specific Mukherjee's coupled cluster method with noniterative triexcitations (en)
skos:notation	RIV/61388955:_____/08:00329382!RIV10-AV0-61388955
http://linked.open...avai/riv/aktivita	P Z
http://linked.open...avai/riv/aktivity	P(1ET400400413), P(GA203/07/0070), P(KSK4040110), Z(AV0Z40400503)
http://linked.open...iv/cisloPeriodika	18
http://linked.open...vai/riv/dodaniDat	2010
http://linked.open...aciTvurceVysledku	Pittner, Jiří 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	381209
http://linked.open...ai/riv/idVysledku	RIV/61388955:_____/08:00329382
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	coupled cluster calculations; excited states; organic compounds; oxygen (en)
http://linked.open.../riv/klicoveSlovo	coupled cluster calculations organic compounds excited states oxygen
http://linked.open...odStatuVydavatele	US - Spojené státy americké
http://linked.open...ontrolniKodProRIV	[48077E6D7AD4]
http://linked.open...i/riv/nazevZdroje	Journal of Chemical Physics
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	3 (xsd:int)
http://linked.open...cetTvurcuVysledku	3 (xsd:int)
http://linked.open...vavai/riv/projekt	Development of a program environment for mathematic simulations and predictions in catalysis and electrocatalysis Computer-aided implementation of multireference coupled cluster methods Theoretical fundamentals of chemical reactions and processes
http://linked.open...UplatneniVysledku	2008
http://linked.open...v/svazekPeriodika	129
http://linked.open...iv/tvurceVysledku	Pittner, Jiří Bhaskaran-Nair, Kiran Demel, Ondřej
http://linked.open...ain/vavai/riv/wos	000260944300007
http://linked.open...n/vavai/riv/zamer	Struktura, reaktivita a dynamika molekulárních a biomolekulárních systémů: teorie, experiment, aplikace
issn	0021-9606
number of pages	24 (xsd:int)

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