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Get Free AccessIn 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.
DeCarlos E. Taylor, János G. Ángyán, Giulia Galli, Cui Zhang, François Gygi, Kimihiko Hirao, Jong Won Song, Rahul Kar, O. Anatole von Lilienfeld, Rafał Podeszwa, Ireneusz W. Bulik, Thomas M. Henderson, Gustavo E. Scuseria, Julien Toulouse, Roberto Peverati, Donald G Truhlar, Krzysztof Szalewicz (2016). Blind test of density-functional-based methods on intermolecular interaction energies. , 145(12), DOI: https://doi.org/10.1063/1.4961095.
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Type
Article
Year
2016
Authors
17
Datasets
0
Total Files
0
Language
en
DOI
https://doi.org/10.1063/1.4961095
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