On the required shape corrections to the local density and generalized gradient approximations to the Kohn-Sham potentials for molecular response calculations of (hyper)polarizabilities and excitation energies

M. Gruning, O.V. Gritsenko, S.J.A. van Gisbergen, E.J. Baerends

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Abstract

The shape corrections applied to the local-density and generalized gradient approximations to the Kohn-Sham potentials for molecular response calculations of density functional theory were investigated. The calculations of polarizability and excitation energy of molecules were presented. The shape corrections were shown to concern primarily the asymptotic part of the potential and affect Rydberg type transitions. The shape corrected potentials were found to produce high quality polarizability, hyperpolarizability and reliable Cauchy moments for molecules.
Original languageEnglish
Pages (from-to)9591-9601
JournalJournal of Chemical Physics
Volume116
Issue number22
DOIs
Publication statusPublished - 2002

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