Dipole moment and polarizability of the low-lying excited states of uracil

Abstract Accurate TDDFT calculations of the dipole moment μ and components of the dipole polarizability α for the ground and lowest excited states of uracil have been performed with a variety of functionals. It has been found that the functionals with corrected asymptotic behavior like LC-BLYP, ωB97XD, and CAM-B3LYP yield more consistent and reliable data than standard hybrid ones. The results of the TDDFT calculations agree well with more elaborate and expensive linear response CCSD calculations. Excess polarizability Δ α for the singlet states is larger than for the triplet states.