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

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Article
en
2016

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

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en
2016
Vol 145 (12)
Vol. 145
DOI: 10.1063/1.4961095

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Donald G Truhlar
Donald G Truhlar

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DeCarlos E. Taylor
János G. Ángyán
Giulia Galli
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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.

How to cite this publication

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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Publication Details

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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