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 |
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Hauptverfasser: | , , , , , , , , , , , , , , , , |
Format: | Artikel |
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. |
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ISSN: | 0021-9606 1089-7690 |
DOI: | 10.1063/1.4961095 |