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Statements

Subject Item
n2:RIV%2F61388955%3A_____%2F12%3A00391792%21RIV14-AV0-61388955
rdf:type
skos:Concept n15:Vysledek
dcterms:description
We have compared the performance of density functional theory (DFT) using five different exchange-correlation functionals with four coupled cluster theory based wave function methods in the calculation of geometrical derivatives of the polarizability tensor of methane. The polarizability gradients of hydrocarbons are important ingredients in the simulation of their electron energy loss spectra and reliable but cost-effective methods for obtaining the gradients need to be found. In the present work we present results of a systematic investigation on methane as a prototype molecule with special focus on DFT methods. The KT3, B3LYP, CAM-B3LYP, B97-2 and PBE0 DFT exchange-correlation functionals and the highly correlated wave function methods SOPPA(CCSD), CCSD-LR, CCSD and CCSD(T) were employed in combination with a series of eleven basis sets. Comparison of the DFT results with CCSD(T)/daug-cc-pVQZ reference values reveals that none of the investigated DFT approaches reaches the accuracy of correlated wave function based methods and that the best DFT results are obtained with the PBE0 exchange-correlation functional and Sadlej’s polarized valence triple zeta basis set. The SOPPA(CCSD) method, on the other hand, produces results in close agreement with the more expensive pure coupled cluster methods. We have compared the performance of density functional theory (DFT) using five different exchange-correlation functionals with four coupled cluster theory based wave function methods in the calculation of geometrical derivatives of the polarizability tensor of methane. The polarizability gradients of hydrocarbons are important ingredients in the simulation of their electron energy loss spectra and reliable but cost-effective methods for obtaining the gradients need to be found. In the present work we present results of a systematic investigation on methane as a prototype molecule with special focus on DFT methods. The KT3, B3LYP, CAM-B3LYP, B97-2 and PBE0 DFT exchange-correlation functionals and the highly correlated wave function methods SOPPA(CCSD), CCSD-LR, CCSD and CCSD(T) were employed in combination with a series of eleven basis sets. Comparison of the DFT results with CCSD(T)/daug-cc-pVQZ reference values reveals that none of the investigated DFT approaches reaches the accuracy of correlated wave function based methods and that the best DFT results are obtained with the PBE0 exchange-correlation functional and Sadlej’s polarized valence triple zeta basis set. The SOPPA(CCSD) method, on the other hand, produces results in close agreement with the more expensive pure coupled cluster methods.
dcterms:title
A comparison of density functional theory and coupled cluster methods for the calculation of electric dipole polarizability gradients of methane A comparison of density functional theory and coupled cluster methods for the calculation of electric dipole polarizability gradients of methane
skos:prefLabel
A comparison of density functional theory and coupled cluster methods for the calculation of electric dipole polarizability gradients of methane A comparison of density functional theory and coupled cluster methods for the calculation of electric dipole polarizability gradients of methane
skos:notation
RIV/61388955:_____/12:00391792!RIV14-AV0-61388955
n15:predkladatel
n17:ico%3A61388955
n3:aktivita
n18:P n18:I
n3:aktivity
I, P(IAA100400501)
n3:dodaniDat
n4:2014
n3:domaciTvurceVysledku
n19:5373778
n3:druhVysledku
n22:D
n3:duvernostUdaju
n13:S
n3:entitaPredkladatele
n7:predkladatel
n3:idSjednocenehoVysledku
120085
n3:idVysledku
RIV/61388955:_____/12:00391792
n3:jazykVysledku
n20:eng
n3:klicovaSlova
polarizability derivatives; CH4; DFT
n3:klicoveSlovo
n9:CH4 n9:DFT n9:polarizability%20derivatives
n3:kontrolniKodProRIV
[221BAC4314DF]
n3:mistoKonaniAkce
Rhodes
n3:mistoVydani
Melville
n3:nazevZdroje
AIP Conference Proceedings
n3:obor
n5:CF
n3:pocetDomacichTvurcuVysledku
1
n3:pocetTvurcuVysledku
2
n3:projekt
n12:IAA100400501
n3:rokUplatneniVysledku
n4:2012
n3:tvurceVysledku
Paidarová, Ivana Sauer, S. P. A.
n3:typAkce
n16:WRD
n3:wos
000317113600092
n3:zahajeniAkce
2009-09-29+02:00
s:numberOfPages
4
n11:doi
10.1063/1.4771790
n8:hasPublisher
AIP
n14:isbn
978-0-7354-1122-7