A comparison of density functional theory and coupled cluster methods for the calculation of electric dipole polarizability gradients of methane

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

A comparison of density functional theory and coupled cluster methods for the calculation of electric dipole polarizability gradients of methane

Popis výsledku v původním jazyce

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

Název v anglickém jazyce

A comparison of density functional theory and coupled cluster methods for the calculation of electric dipole polarizability gradients of methane

Popis výsledku anglicky

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

Druh

D - Stať ve sborníku

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

—

Projekt

<a href="/cs/project/IAA100400501" target="_blank" >IAA100400501: Dynamika excitovaných molekulárních systémů</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2012

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název statě ve sborníku

AIP Conference Proceedings

ISBN

978-0-7354-1122-7

ISSN

—

e-ISSN

—

Počet stran výsledku

4

Strana od-do

695-698

Název nakladatele

AIP

Místo vydání

Melville

Místo konání akce

Rhodes

Datum konání akce

29. 9. 2009

Typ akce podle státní příslušnosti

WRD - Celosvětová akce

Kód UT WoS článku

000317113600092