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

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-de...

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Veröffentlicht in:The Journal of chemical physics 2016-09, Vol.145 (12), p.124105
Hauptverfasser: Taylor, DeCarlos E., Ángyán, János G., Galli, Giulia, Zhang, Cui, Gygi, Francois, Hirao, Kimihiko, Song, Jong Won, Rahul, Kar, Anatole von Lilienfeld, O., Podeszwa, Rafał, Bulik, Ireneusz W., Henderson, Thomas M., Scuseria, Gustavo E., Toulouse, Julien, Peverati, Roberto, Truhlar, Donald G., Szalewicz, Krzysztof
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Sprache:eng
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Zusammenfassung: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.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.4961095