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

Decarlos Taylor (1) , János Ángyán (2) , Giulia Galli (3) , Cui Zhang (4) , Francois Gygi (4) , Kimihiko Hirao (5) , Jong Won Song (5) , Kar Rahul (5) , O. Anatole von Lilienfeld (6) , Rafał Podeszwa (7) , Ireneusz Bulik (8) , Thomas Henderson (9) , Gustavo Scuseria (8) , Julien Toulouse (10) , Roberto Peverati (11, 12) , Donald Truhlar (11) , Krzysztof Szalewicz (13)

1 U.S. Army Research Laboratory
2 CRM2 - Cristallographie, Résonance Magnétique et Modélisations
3 Institute for Molecular Engineering
4 UC Davis - University of California [Davis]
5 RIKEN CCS - RIKEN Center for Computational Science [Kobe]
6 Unibas - Université de Bâle = University of Basel = Basel Universität
7 University of Silesia in Katowice
8 Department of Chemistry
9 University of Washington [Seattle]
10 LCT - Laboratoire de chimie théorique
11 University of Minnesota, Minneapolis, USA
12 Florida Institute of Technology [Melbourne]
13 University of Delaware [Newark]

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 are 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.

Domaines: Chimie-Physique [physics.chem-ph]; Chimie théorique et/ou physique

Decarlos Taylor, János Ángyán, Giulia Galli, Cui Zhang, Francois Gygi, et al.. Blind test of density-functional-based methods on intermolecular interaction energies. Journal of Chemical Physics, 2016, 145 (12), pp.124105. ⟨10.1063/1.4961095⟩. ⟨hal-03958068⟩