A comparison of density functional theory and coupled cluster methods for the calculation of electric dipole polarizability gradients of methane
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F12%3A00391792" target="_blank" >RIV/61388955:_____/12:00391792 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1063/1.4771790" target="_blank" >http://dx.doi.org/10.1063/1.4771790</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1063/1.4771790" target="_blank" >10.1063/1.4771790</a>
Alternative languages
Result language
angličtina
Original language name
A comparison of density functional theory and coupled cluster methods for the calculation of electric dipole polarizability gradients of methane
Original language 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
Czech name
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Czech description
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Classification
Type
D - Article in proceedings
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
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Result continuities
Project
<a href="/en/project/IAA100400501" target="_blank" >IAA100400501: dynamics of excited molecular systems</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2012
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Article name in the collection
AIP Conference Proceedings
ISBN
978-0-7354-1122-7
ISSN
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e-ISSN
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Number of pages
4
Pages from-to
695-698
Publisher name
AIP
Place of publication
Melville
Event location
Rhodes
Event date
Sep 29, 2009
Type of event by nationality
WRD - Celosvětová akce
UT code for WoS article
000317113600092