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It is well known that shape corrections have to be applied to the local-density (LDA) and generalized gradient (GGA) approximations to the Kohn–Sham exchange–correlation potential in order to obtain reliable response properties in time dependent density functional theory calculations. Here we demonstrate that it is an oversimplified view that these shape corrections concern primarily the asymptotic part of the potential, and that they affect only Rydberg type transitions. The performance is assessed of two shape-corrected Kohn–Sham potentials, the gradient-regulated asymptotic connection procedure applied to the Becke–Perdew potential (BP–GRAC) and the statistical averaging of (model) orbital potentials (SAOP), versus LDA and GGA potentials, in molecular response calculations of the static average polarizability α, the Cauchy coefficient S−4, and the static average hyperpolarizability β. The nature of the distortions of the LDA/GGA potentials is highlighted and it is shown that they introduce many spuriou...

the journal of chemical physics

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