Permanent dipole moments and energies of excited states from density functional theory compared with coupled cluster predictions: Case of para-nitroaniline

Both exact TD-DFT dipoles and ATDA results tend to reproduce wavefunction theory results, while unrelaxed density exaggerates polarity for most of the excited states. Excitation energies are underestimated by TD-DFT, especially for the higher-lying states, and CTDA corrects this to a large extent.