title: Blind test of density-functional-based methods on intermolecular interaction energies.
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.
authors: U.S. Army Research Laboratory, Aberdeen Proving Ground, Aberdeen, Maryland 21005-5069, USA.
authors: DeCarlos E
authors: DE
authors: Taylor
authors: CNRS, CRM, UMR 7036, Vandœuvre-lès-Nancy F-54506, France and Université de Lorraine, CRM, UMR 7036, Vandœuvre-lès-Nancy F-54506, France.
authors: János G
authors: JG
authors: Ángyán
authors: Institute for Molecular Engineering, University of Chicago, Chicago, Illinois 60637, USA.
authors: Giulia
authors: G
authors: Galli
authors: Department of Chemistry, University of California Davis, Davis, California 95616, USA.
authors: Cui
authors: C
authors: Zhang
authors: Department of Computer Science, University of California, Davis, California 95616, USA.
authors: Francois
authors: F
authors: Gygi
authors: Computational Chemistry Unit, RIKEN Advanced Institute for Computational Science, Kobe, Hyogo 6500047, Japan.
authors: Kimihiko
authors: K
authors: Hirao
authors: Computational Chemistry Unit, RIKEN Advanced Institute for Computational Science, Kobe, Hyogo 6500047, Japan.
authors: Jong Won
authors: JW
authors: Song
authors: Computational Chemistry Unit, RIKEN Advanced Institute for Computational Science, Kobe, Hyogo 6500047, Japan.
authors: Kar
authors: K
authors: Rahul
authors: General Chemistry (ALGC), Free University Brussels (VUB), Pleinlaan 2, 1050 Brussel, Belgium and Institute of Physical Chemistry and National Center for Computational Design and Discovery of Novel Materials (MARVEL), Department of Chemistry, University of Basel, 4056 Basel, Switzerland.
authors: O
authors: O
authors: Anatole von Lilienfeld
authors: Institute of Chemistry, University of Silesia, Szkolna 9, 40-006 Katowice, Poland.
authors: Rafał
authors: R
authors: Podeszwa
authors: Department of Chemistry, Rice University, Houston, Texas 77005, USA.
authors: Ireneusz W
authors: IW
authors: Bulik
authors: Department of Chemistry, Rice University, Houston, Texas 77005, USA.
authors: Thomas M
authors: TM
authors: Henderson
authors: Department of Chemistry, Rice University, Houston, Texas 77005, USA.
authors: Gustavo E
authors: GE
authors: Scuseria
authors: Laboratoire de Chimie Théorique, Sorbonne Universités, Université Pierre et Marie Curie, CNRS, F-75005 Paris, France.
authors: Julien
authors: J
authors: Toulouse
authors: Department of Chemistry, University of Minnesota, Minneapolis, Minnesota 55455, USA.
authors: Roberto
authors: R
authors: Peverati
authors: Department of Chemistry, University of Minnesota, Minneapolis, Minnesota 55455, USA.
authors: Donald G
authors: DG
authors: Truhlar
authors: Department of Physics and Astronomy, University of Delaware, Newark, Delaware 19716, USA.
authors: Krzysztof
authors: K
authors: Szalewicz