Level of theory and solvent effects on dasa absorption properties prediction: comparing td-dft, caspt2 and nevpt2

HIGHLIGHTS

• who: Cristina García-Iriepa and Marco Marazzi from the Laboratoire Modélisation et Simulation Multi Echelle, Université Paris-Est, MSME, UMR , CNRS, UPEM, bd Descartes, Marne-la-Vallée, France have published the paper: Level of Theory and Solvent Effects on DASA Absorption Properties Prediction: Comparing TD-DFT, CASPT2 and NEVPT2, in the Journal: Materials 2017, 1025 of /2017/
• what: By means of different state-of-the-art theoretical methods including solvent and vibrational effects the authors show that while time dependent-density functional theory can qualitatively describe DASAs' excited states multiconfigurational quantum chemistry . . .
  

   

  

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