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J Chem Phys. 2008 Jan 14;128(2):024105. doi: 10.1063/1.2816709.

Quadratic response functions in the relativistic four-component Kohn-Sham approximation.

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  • 1Department of Physics, Chemistry and Biology, Link√∂ping University, SE-581 83 Link√∂ping, Sweden.

Abstract

A formulation and implementation of the quadratic response function in the adiabatic four-component Kohn-Sham approximation is presented. The noninteracting reference state is time-reversal symmetric and formed from Kramers pair spinors, and the energy density is gradient corrected. Example calculations are presented for the optical properties of disubstituted halobenzenes in their meta and ortho conformations. It is demonstrated that correlation and relativistic effects are not additive, and it is shown that relativity alone reduces the mubeta-response signal by 62% and 75% for meta- and ortho-bromobenzene, respectively, and enhances the same response by 17% and 21% for meta- and ortho-iodobenzene, respectively. Of the employed functionals, CAM-B3LYP shows the best performance and gives hyperpolarizabilities beta distinctly different from B3LYP.

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