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

Taylor, DeCarlos E. and Angyan, Janos G. and Galli, Giulia and Zhang, Cui and Gygi, Francois and Hirao, Kimihiko and Song, Jong Won and Rahul, Kar and von Lilienfeld, O. Anatole and Podeszwa, Rafat and Bulik, Ireneusz W. and Henderson, Thomas M. and Scuseria, Gustavo E. and Toulouse, Julien and Peverati, Roberto and Truhlar, Donald G. and Szalewicz, Krzysztof. (2016) Blind test of density-functional-based methods on intermolecular interaction energies. Journal of Chemical Physics, 145 (12). p. 124105.

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Official URL: http://edoc.unibas.ch/53278/

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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.
Faculties and Departments:05 Faculty of Science > Departement Chemie > Chemie > Physikalische Chemie (Lilienfeld)
UniBasel Contributors:von Lilienfeld, Anatole
Item Type:Article, refereed
Article Subtype:Research Article
Publisher:AIP Publishing
ISSN:0021-9606
e-ISSN:1089-7690
Note:Publication type according to Uni Basel Research Database: Journal article -- The final publication is available at AIP Publishing, see DOI link.
Language:English
Identification Number:
Last Modified:02 Mar 2018 11:13
Deposited On:25 Jan 2017 14:54

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