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Nonadiabatic scattering of NO off Au3 clusters: A simple and robust diabatic state manifold generation method for multiconfigurational wavefunctions.

Christopher RobertsonJesús González-VázquezInés CorralSergio Díaz-TenderoCristina Díaz
Published in: J. Comput. Chem. (2019)
Keyphrases
  • generation method
  • clustering algorithm
  • principal component analysis
  • hierarchical clustering
  • computationally inexpensive
  • pairwise
  • high dimensional
  • computationally efficient
  • self organizing maps