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Comparing the performance of TD-DFT and SAC-CI methods in the description of excited states potential energy surfaces: An excited state proton transfer reaction as case study.

Marika SavareseUmberto RaucciRyoichi FukudaCarlo AdamoMasahiro EharaNadia RegaIlaria Ciofini
Published in: J. Comput. Chem. (2017)
Keyphrases
  • case study
  • computational cost
  • energy minimization
  • reinforcement learning
  • software development
  • data sets
  • search space
  • state space
  • computational intelligence
  • benchmark datasets
  • global optimization