| Literature DB >> 27782652 |
DeCarlos E Taylor1, János G Ángyán2, Giulia Galli3, Cui Zhang4, Francois Gygi5, Kimihiko Hirao6, Jong Won Song6, Kar Rahul6, O Anatole von Lilienfeld7, Rafał Podeszwa8, Ireneusz W Bulik9, Thomas M Henderson9, Gustavo E Scuseria9, Julien Toulouse10, Roberto Peverati11, Donald G Truhlar11, Krzysztof Szalewicz12.
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.Year: 2016 PMID: 27782652 DOI: 10.1063/1.4961095
Source DB: PubMed Journal: J Chem Phys ISSN: 0021-9606 Impact factor: 3.488