Comparative assessment of density functionals for excited-state dipole moments

In this Letter, we report on the performance of density functionals in computing ( π , π ∗ ) excited-state dipole moments of several photochromic molecules. The studied set of theoretical approximations encompasses GGA, hybrid and long-range corrected hybrid functionals. The CC2 coupled-cluster model and a large, property-oriented basis set are used to determine the reference values. The preliminary results of calculations of geometric derivatives of dipole moment difference, between the ( π , π ∗ ) excited state and the ground state, are also presented.