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Calculations of static and dynamic polarizabilities of excited states by means of density functional theory
Authors:Jansik Branislav  Jonsson Dan  Sałek Pawel  Agren Hans
Institution:Theoretical Chemistry, Royal Institute of Technology, AlbaNova, SE-106 91 Stockholm, Sweden.
Abstract:We present density functional theory and calculations for excited state second order, static or dynamic, properties. The excited state properties are identified from a double residue of a cubic response function. The performance of various functionals, including the generalized gradient approximation and fractional exact Hartree-Fock exchange, is compared to coupled cluster calculations. Applications on excited state polarizabilities of s-tetrazine and pyrimidine show a good agreement with ab initio correlated, coupled cluster, results.
Keywords:
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