Abstract
We report a time-dependent density functional based tight-binding (TD-DFTB) scheme for the calculation of UV/Vis spectra, explicitly taking into account the excitation of nuclear vibrations via the adiabatic Hessian Franck-Condon method with a harmonic approximation for the nu- clear wavefunction. The theory of vibrationally resolved UV/Vis spectroscopy is rst summarized from the viewpoint of TD-DFTB. The method is benchmarked against time-dependent density functional theory (TD-DFT) calculations for strongly dipole allowed excitations in various aro- matic and polar molecules. Using the recent 3ob:freq parameter set of Elstner’s group, very good agreement with TD-DFT calculations using local functionals was achieved.
Original language | English |
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Article number | 184102 |
Pages (from-to) | 1-13 |
Number of pages | 13 |
Journal | Journal of Chemical Physics |
Volume | 145 |
Issue number | 18 |
DOIs | |
Publication status | Published - 8 Nov 2016 |