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Statements

Subject Item
n2:RIV%2F61388963%3A_____%2F10%3A00342591%21RIV11-MSM-61388963
rdf:type
skos:Concept n12:Vysledek
dcterms:description
Three- and four-body nonadditivities in the uracil tetramer (in DNA-like geometry) and the GC step (in crystal geometry) were investigated at various levels of the wave-function theory: HF, MP2, MP3, L-CCD, CCSD and the CCSD(T). The HF and MP2 level do no provide reliable values for many-body terms due to improper description of monomer properties and dispersion energy nonadditivity. Benchmark CCSD(T) values are well reproduced on much cheaper MP3 and L-CCD levels. Inclusion of three-body terms is necessary for determination of optimal geometry parameters. Three- and four-body nonadditivities in the uracil tetramer (in DNA-like geometry) and the GC step (in crystal geometry) were investigated at various levels of the wave-function theory: HF, MP2, MP3, L-CCD, CCSD and the CCSD(T). The HF and MP2 level do no provide reliable values for many-body terms due to improper description of monomer properties and dispersion energy nonadditivity. Benchmark CCSD(T) values are well reproduced on much cheaper MP3 and L-CCD levels. Inclusion of three-body terms is necessary for determination of optimal geometry parameters.
dcterms:title
Three- and four-body nonadditivities in nucleic acid tetramers: a CCSD(T) study Three- and four-body nonadditivities in nucleic acid tetramers: a CCSD(T) study
skos:prefLabel
Three- and four-body nonadditivities in nucleic acid tetramers: a CCSD(T) study Three- and four-body nonadditivities in nucleic acid tetramers: a CCSD(T) study
skos:notation
RIV/61388963:_____/10:00342591!RIV11-MSM-61388963
n4:aktivita
n7:P n7:Z
n4:aktivity
P(LC512), Z(AV0Z40550506)
n4:cisloPeriodika
6
n4:dodaniDat
n5:2011
n4:domaciTvurceVysledku
n16:7342209 n16:2932016
n4:druhVysledku
n18:J
n4:duvernostUdaju
n17:S
n4:entitaPredkladatele
n6:predkladatel
n4:idSjednocenehoVysledku
292831
n4:idVysledku
RIV/61388963:_____/10:00342591
n4:jazykVysledku
n11:eng
n4:klicovaSlova
DNA; dispersion energy; nonadditivity; CCSD(T)
n4:klicoveSlovo
n10:DNA n10:nonadditivity n10:CCSD%28T%29 n10:dispersion%20energy
n4:kodStatuVydavatele
GB - Spojené království Velké Británie a Severního Irska
n4:kontrolniKodProRIV
[2FE0EB6B443C]
n4:nazevZdroje
Physical Chemistry Chemical Physics
n4:obor
n9:CF
n4:pocetDomacichTvurcuVysledku
2
n4:pocetTvurcuVysledku
3
n4:projekt
n13:LC512
n4:rokUplatneniVysledku
n5:2010
n4:svazekPeriodika
12
n4:tvurceVysledku
Pitoňák, Michal Hobza, Pavel Neogrady, P.
n4:wos
000274072900017
n4:zamer
n15:AV0Z40550506
s:issn
1463-9076
s:numberOfPages
10