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We report a time-dependent density functional based tight-binding (TD-DFTB)scheme for the calculation of UV/Vis spectra, explicitly taking into accountthe excitation of nuclear vibrations via the adiabatic Hessian Franck-Condon(AH|FC) method with a harmonic approximation for the nuclear wavefunction. Thetheory of vibrationally resolved UV/Vis spectroscopy is first summarized fromthe viewpoint of TD-DFTB. The method is benchmarked against time-dependentdensity functional theory (TD-DFT) calculations for strongly dipole allowedexcitations in various aromatic and polar molecules. Using the recent 3ob:freqparameter set of Elstner's group, very good agreement with TD-DFT calculationsusing local functionals was achieved.

Vibrationally resolved UV/Vis spectroscopy with time-dependent density functional based tight binding