This HTML5 document contains 44 embedded RDF statements represented using HTML+Microdata notation.

The embedded RDF content will be recognized by any processor of HTML5 Microdata.

Namespace Prefixes

PrefixIRI
dctermshttp://purl.org/dc/terms/
n12http://linked.opendata.cz/resource/domain/vavai/vysledek/RIV%2F61388955%3A_____%2F12%3A00384530%21RIV13-GA0-61388955/
n18http://linked.opendata.cz/resource/domain/vavai/riv/tvurce/
n10http://linked.opendata.cz/resource/domain/vavai/projekt/
n16http://linked.opendata.cz/resource/domain/vavai/subjekt/
n15http://linked.opendata.cz/ontology/domain/vavai/
shttp://schema.org/
n4http://linked.opendata.cz/ontology/domain/vavai/riv/
skoshttp://www.w3.org/2004/02/skos/core#
n11http://bibframe.org/vocab/
n2http://linked.opendata.cz/resource/domain/vavai/vysledek/
rdfhttp://www.w3.org/1999/02/22-rdf-syntax-ns#
n7http://linked.opendata.cz/ontology/domain/vavai/riv/klicoveSlovo/
n14http://linked.opendata.cz/ontology/domain/vavai/riv/duvernostUdaju/
xsdhhttp://www.w3.org/2001/XMLSchema#
n19http://linked.opendata.cz/ontology/domain/vavai/riv/jazykVysledku/
n9http://linked.opendata.cz/ontology/domain/vavai/riv/aktivita/
n17http://linked.opendata.cz/ontology/domain/vavai/riv/obor/
n5http://linked.opendata.cz/ontology/domain/vavai/riv/druhVysledku/
n8http://reference.data.gov.uk/id/gregorian-year/

Statements

Subject Item
n2:RIV%2F61388955%3A_____%2F12%3A00384530%21RIV13-GA0-61388955
rdf:type
skos:Concept n15:Vysledek
dcterms: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.
dcterms: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
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
skos:notation
RIV/61388955:_____/12:00384530!RIV13-GA0-61388955
n15:predkladatel
n16:ico%3A61388955
n4:aktivita
n9:P n9:I
n4:aktivity
I, P(GAP208/11/2222)
n4:cisloPeriodika
17
n4:dodaniDat
n8:2013
n4:domaciTvurceVysledku
n18:8582513 n18:6643604
n4:druhVysledku
n5:J
n4:duvernostUdaju
n14:S
n4:entitaPredkladatele
n12:predkladatel
n4:idSjednocenehoVysledku
127755
n4:idVysledku
RIV/61388955:_____/12:00384530
n4:jazykVysledku
n19:eng
n4:klicovaSlova
coupled cluster calculations; electron correlations; excited states
n4:klicoveSlovo
n7:electron%20correlations n7:excited%20states n7:coupled%20cluster%20calculations
n4:kodStatuVydavatele
US - Spojené státy americké
n4:kontrolniKodProRIV
[15FCCB983844]
n4:nazevZdroje
Journal of Chemical Physics
n4:obor
n17:CF
n4:pocetDomacichTvurcuVysledku
2
n4:pocetTvurcuVysledku
4
n4:projekt
n10:GAP208%2F11%2F2222
n4:rokUplatneniVysledku
n8:2012
n4:svazekPeriodika
137
n4:tvurceVysledku
Pittner, Jiří Brabec, Jiří Bhaskaran-Neir, K. Govind, N.
n4:wos
000310854000001
s:issn
0021-9606
s:numberOfPages
4
n11:doi
10.1063/1.4764355