Počet záznamů: 1
A comparison of density functional theory and coupled cluster methods for the calculation of electric dipole polarizability gradients of methane
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SYSNO ASEP 0391792 Druh ASEP C - Konferenční příspěvek (mezinárodní konf.) Zařazení RIV D - Článek ve sborníku Název A comparison of density functional theory and coupled cluster methods for the calculation of electric dipole polarizability gradients of methane Tvůrce(i) Paidarová, Ivana (UFCH-W) RID, ORCID
Sauer, S. P. A. (DK)Zdroj.dok. AIP Conference Proceedings, 1504. - Melville : AIP, 2012 - ISBN 978-0-7354-1122-7 Rozsah stran s. 695-698 Poč.str. 4 s. Forma vydání Tištěná - P Akce INTERNATIONAL CONFERENCE OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING 2009: (ICCMSE 2009) Datum konání 29.09.2009-04.10.2009 Místo konání Rhodes Země GR - Řecko Typ akce WRD Jazyk dok. eng - angličtina Země vyd. US - Spojené státy americké Klíč. slova polarizability derivatives ; CH4 ; DFT Vědní obor RIV CF - Fyzikální chemie a teoretická chemie CEP IAA100400501 GA AV ČR - Akademie věd Institucionální podpora UFCH-W - RVO:61388955 UT WOS 000317113600092 EID SCOPUS 84873155243 DOI 10.1063/1.4771790 Anotace 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. Pracoviště Ústav fyzikální chemie J.Heyrovského Kontakt Michaela Knapová, michaela.knapova@jh-inst.cas.cz, Tel.: 266 053 196 Rok sběru 2014
Počet záznamů: 1