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

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 nuclear wavefunction. The...

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Bibliographic Details
Published inThe Journal of chemical physics Vol. 145; no. 18; p. 184102
Main Authors Rüger, Robert, Niehaus, Thomas, van Lenthe, Erik, Heine, Thomas, Visscher, Lucas
Format Journal Article
LanguageEnglish
Published United States 14.11.2016
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Summary: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 nuclear wavefunction. The theory of vibrationally resolved UV/Vis spectroscopy is first 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 aromatic 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.
ISSN:1089-7690
DOI:10.1063/1.4966918