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