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

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96 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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