Calculations of static and dynamic polarizabilities of excited states by means of density functional theory

Branislav Jansik; Dan Jonsson; Pawel Sałek; Hans Agren

doi:10.1063/1.1794635

Calculations of static and dynamic polarizabilities of excited states by means of density functional theory

J Chem Phys. 2004 Oct 22;121(16):7595-600. doi: 10.1063/1.1794635.

Authors

Branislav Jansik¹, Dan Jonsson, Pawel Sałek, Hans Agren

Affiliation

¹ Theoretical Chemistry, Royal Institute of Technology, AlbaNova, SE-106 91 Stockholm, Sweden.

PMID: 15485219
DOI: 10.1063/1.1794635

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.