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

Robert Rüger, Thomas Niehaus, Erik Van Lenthe, Thomas Heine, Lucas Visscher

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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 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.

Original languageEnglish
Article number184102
JournalJournal of Chemical Physics
Issue number18
Publication statusPublished - 2016 Nov 14


All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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