Calculations of static and dynamic polarizabilities of excited states by means of density functional theory |
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Authors: | Jansik Branislav Jonsson Dan Sałek Pawel Agren Hans |
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Institution: | Theoretical Chemistry, Royal Institute of Technology, AlbaNova, SE-106 91 Stockholm, Sweden. |
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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. |
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