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

  • Decarlos E. Taylor
  • , J�nos G. �ngy�n
  • , 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

Research output: Contribution to journalArticlepeer-review

101 Scopus citations

Abstract

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.

Original languageEnglish (US)
Article number124105
JournalJournal of Chemical Physics
Volume145
Issue number12
DOIs
StatePublished - Sep 28 2016

Bibliographical note

Publisher Copyright:
© 2016 U.S. Government.

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