The Quest For Highly Accurate Excitation Energies: A Computational Perspective.

  title={The Quest For Highly Accurate Excitation Energies: A Computational Perspective.},
  author={Pierre-Franccois Loos and Anthony Scemama and Denis Jacquemin},
  journal={The journal of physical chemistry letters},
  • Pierre-Franccois Loos, Anthony Scemama, Denis Jacquemin
  • Published 2020
  • Chemistry, Medicine, Physics
  • The journal of physical chemistry letters
  • We provide an overview of the successive steps that made possible to obtain increasingly accurate excitation energies with computational chemistry tools, eventually leading to chemically accurate vertical transition energies for small- and medium-size molecules. First, we describe the evolution of ab initio methods employed to define benchmark values, with originally Roos' CASPT2 method, then the CC3 method as in the renowned Thiel set, and more recently the resurgence of selected configuration… CONTINUE READING

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    Theoretical 0-0 Energies with Chemical Accuracy.