Time-dependent DFT calculations of the dipole moment and polarizability for excited states

Abstract TDDFT calculations of the dipole moment μ and components of the static dipole polarizability tensor α have been performed for the low-lying valence excited states for a series of organic molecules. The standard Finite Field technique has been applied to extract the values of electric properties studied in the excited states. The results have been compared to the elaborate and expensive EOM-CCSD and ADC calculations. For the low-lying valence excited states, the combination TDDFT/FF has proven to provide a useful tool to study the electric properties of excited states. Excited states of the charge-transfer character have been included to analyze the limits of the TDDFT/FF method.