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• Theoretical Assessment of Excited State Gradients and Resonance Raman Intensities for the Azobenzene Molecule

  Publikacja

  • M. Staniszewska
  • S. Kupfer
  • M. Łabuda
  • J. Guthmuller

  - Journal of Chemical Theory and Computation - Rok 2017

  The ground state geometries and vibrational frequencies as well as the excitation energies and excited state gradients of the S 1(nπ*) and S 2(ππ * ) states of trans - and cis -azobenzene are investigated by several DFT methods, namely B3LYP, PBE, M06-2X, CAM-B3LYP, and ω B97X. Excited state properties and in particular gradients are also assessed using the wave function based methods EOM-CCSD and RASPT2/RASSCF. Comparison with...

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