On the performance of long-range-corrected density functional theory and reduced-size polarized LPol-n basis sets in computations of electric dipole (hyper)polarizabilities of π-conjugated molecules

On the performance of long-range-corrected density functional theory and reduced-size polarized LPol-n basis sets in computations of electric dipole (hyper)polarizabilities of π-conjugated molecules

Copyright © 2012 Wiley Periodicals, Inc.

Détails bibliographiques
Publié dans:Journal of computational chemistry. - 1984. - 34(2013), 10 vom: 05. Apr., Seite 819-26
Auteur principal: Baranowska-Łączkowska, Angelika (Auteur)
Autres auteurs: Bartkowiak, Wojciech, Góra, Robert W, Pawłowski, Filip, Zaleśny, Robert
Format: Article en ligne
Langue:English
Publié: 2013
Accès à la collection:Journal of computational chemistry
Sujets:Journal Article Research Support, Non-U.S. Gov't Organic Chemicals
Description
Résumé:Copyright © 2012 Wiley Periodicals, Inc.
Static longitudinal electric dipole (hyper)polarizabilities are calculated for six medium-sized π-conjugated organic molecules using recently developed LPol-n basis set family to assess their performance. Dunning's correlation-consistent basis sets of triple-ζ quality combined with MP2 method and supported by CCSD(T)/aug-cc-pVDZ results are used to obtain the reference values of analyzed properties. The same reference is used to analyze (hyper)polarizabilities predicted by selected exchange-correlation functionals, particularly those asymptotically corrected
Description:Date Completed 02.07.2014
Date Revised 15.03.2013
published: Print-Electronic
Citation Status MEDLINE
ISSN:1096-987X
DOI:10.1002/jcc.23197