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  • Title: Calculations of static and dynamic polarizabilities of excited states by means of density functional theory.
    Author: Jansik B, Jonsson D, Sałek P, Agren H.
    Journal: J Chem Phys; 2004 Oct 22; 121(16):7595-600. PubMed ID: 15485219.
    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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