Blind test of density-functional-based methods on intermolecular interaction energies.

نویسندگان

  • DeCarlos E Taylor
  • János G Ángyán
  • Giulia Galli
  • Cui Zhang
  • Francois Gygi
  • Kimihiko Hirao
  • Jong Won Song
  • Kar Rahul
  • O Anatole von Lilienfeld
  • Rafał Podeszwa
  • Ireneusz W Bulik
  • Thomas M Henderson
  • Gustavo E Scuseria
  • Julien Toulouse
  • Roberto Peverati
  • Donald G Truhlar
  • Krzysztof Szalewicz
چکیده

In the past decade, a number of approaches have been developed to fix the failure of (semi)local density-functional theory (DFT) in describing intermolecular interactions. The performance of several such approaches with respect to highly accurate benchmarks is compared here on a set of separation-dependent interaction energies for ten dimers. Since the benchmarks were unknown before the DFT-based results were collected, this comparison constitutes a blind test of these methods.

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عنوان ژورنال:
  • The Journal of chemical physics

دوره 145 12  شماره 

صفحات  -

تاریخ انتشار 2016