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Wiley, Journal of Computational Chemistry, 10(34), p. 819-826, 2012

DOI: 10.1002/jcc.23197

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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

Journal article published in 2012 by Angelika Baranowska-Ła̧czkowska, Wojciech Bartkowiak, Robert W. Góra ORCID, Filip Pawłowski, Robert Zaleśny
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This paper is available in a repository.

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Abstract

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. © 2012 Wiley Periodicals, Inc.