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

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 Δα for the singlet states is larger than for the triplet states.