About: Communication: Application of state-specific multireference coupled cluster methods to core-level excitations

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	The concept of the model space underlying multireference coupled-cluster (MRCC) formulations is a powerful tool to deal with complex correlation effects for various electronic states. Here, we demonstrate that iterative state-specific MRCC methods (SS-MRCC) based on properly defined model spaces can be used to describe core-level excited states even when Hartree-Fock orbitals are utilized. We show that the SS-MRCC models with single and double excitations are comparable in accuracy to high-level single reference equation-of-motion coupled cluster (EOMCC) formalism. The concept of the model space underlying multireference coupled-cluster (MRCC) formulations is a powerful tool to deal with complex correlation effects for various electronic states. Here, we demonstrate that iterative state-specific MRCC methods (SS-MRCC) based on properly defined model spaces can be used to describe core-level excited states even when Hartree-Fock orbitals are utilized. We show that the SS-MRCC models with single and double excitations are comparable in accuracy to high-level single reference equation-of-motion coupled cluster (EOMCC) formalism. (en)
Title	Communication: Application of state-specific multireference coupled cluster methods to core-level excitations Communication: Application of state-specific multireference coupled cluster methods to core-level excitations (en)
skos:prefLabel	Communication: Application of state-specific multireference coupled cluster methods to core-level excitations Communication: Application of state-specific multireference coupled cluster methods to core-level excitations (en)
skos:notation	RIV/61388955:_____/12:00384530!RIV13-GA0-61388955
http://linked.open...avai/predkladatel	Ústav fyzikální chemie J. Heyrovského AV ČR, v.v.i.
http://linked.open...avai/riv/aktivita	I P
http://linked.open...avai/riv/aktivity	I, P(GAP208/11/2222)
http://linked.open...iv/cisloPeriodika	17
http://linked.open...vai/riv/dodaniDat	2013
http://linked.open...aciTvurceVysledku	Pittner, Jiří Brabec, Jiří
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	127755
http://linked.open...ai/riv/idVysledku	RIV/61388955:_____/12:00384530
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	coupled cluster calculations; electron correlations; excited states (en)
http://linked.open.../riv/klicoveSlovo	coupled cluster calculations electron correlations excited states
http://linked.open...odStatuVydavatele	US - Spojené státy americké
http://linked.open...ontrolniKodProRIV	[15FCCB983844]
http://linked.open...i/riv/nazevZdroje	Journal of Chemical Physics
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	2 (xsd:int)
http://linked.open...cetTvurcuVysledku	4 (xsd:int)
http://linked.open...vavai/riv/projekt	Explicitly correlated multireference coupled cluster methods
http://linked.open...UplatneniVysledku	2012
http://linked.open...v/svazekPeriodika	137
http://linked.open...iv/tvurceVysledku	Brabec, Jiří Pittner, Jiří Bhaskaran-Neir, K. Govind, N.
http://linked.open...ain/vavai/riv/wos	000310854000001
issn	0021-9606
number of pages	4 (xsd:int)
http://bibframe.org/vocab/doi	10.1063/1.4764355
is http://linked.open...avai/riv/vysledek of	Communication: Application of state-specific multireference coupled cluster methods to core-level excitations

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