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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 Document Type C - Proceedings Paper (int. conf.) R&D Document Type Conference Paper Title A comparison of density functional theory and coupled cluster methods for the calculation of electric dipole polarizability gradients of methane Author(s) Paidarová, Ivana (UFCH-W) RID, ORCID
Sauer, S. P. A. (DK)Source Title AIP Conference Proceedings, 1504. - Melville : AIP, 2012 - ISBN 978-0-7354-1122-7 Pages s. 695-698 Number of pages 4 s. Publication form Print - P Action INTERNATIONAL CONFERENCE OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING 2009: (ICCMSE 2009) Event date 29.09.2009-04.10.2009 VEvent location Rhodes Country GR - Greece Event type WRD Language eng - English Country US - United States Keywords polarizability derivatives ; CH4 ; DFT Subject RIV CF - Physical ; Theoretical Chemistry R&D Projects IAA100400501 GA AV ČR - Academy of Sciences of the Czech Republic (AV ČR) Institutional support UFCH-W - RVO:61388955 UT WOS 000317113600092 EID SCOPUS 84873155243 DOI 10.1063/1.4771790 Annotation 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. Workplace J. Heyrovsky Institute of Physical Chemistry Contact Michaela Knapová, michaela.knapova@jh-inst.cas.cz, Tel.: 266 053 196 Year of Publishing 2014
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