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Keywords:

  • electric dipole polarizability;
  • first electric dipole hyperpolarizability;
  • second electric dipole hyperpolarizability;
  • long–range–corrected density functional theory;
  • LPol-n basis sets

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.