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

Journal Article · · Journal of Chemical Physics
DOI:https://doi.org/10.1063/1.4961095· OSTI ID:1467865
 [1]; ORCiD logo [2];  [3];  [4];  [5];  [6];  [7];  [7];  [8];  [9]; ORCiD logo [10];  [10];  [10]; ORCiD logo [11];  [12]; ORCiD logo [13];  [14]
  1. Army Research Lab., Adelphi, MD (United States)
  2. Univ. of Lorraine, CNRS, UMR, Vandoeuvre-lès-Nancy (France). Crystallography, Magnetic Resonance and Modeling Lab. (CRM2)
  3. Univ. of Chicago, IL (United States). Inst. for Molecular Engineering
  4. Univ. of California, Davis, CA (United States). Dept. of Chemistry
  5. Univ. of California, Davis, CA (United States). Dept. of Computer Science
  6. RIKEN Advanced Inst. for Computational Science (AICS), Kobe (Japan). Computational Chemistry Unit
  7. RIKEN Advanced Inst. for Computational Science (AICS), Kobe (Japan). Computational Chemistry Unit
  8. Free Univ. Brussels (VUB) (Belgium). General Chemistry; Univ. of Basel (Switzerland). Inst. of Physical Chemistry, National Center for Computational Design and Discovery of Novel Materials (MARVEL) and Dept. of Chemistry
  9. Univ. of Silesia, Katowice (Poland). Inst. of Chemistry
  10. Rice Univ., Houston, TX (United States). Dept. of Chemistry
  11. Sorbonne Univ., CNRS, Paris (France). Lab. of Theoretical Chemistry
  12. Univ. of Minnesota, Minneapolis, MN (United States). Dept. of Chemistry; Florida Inst. of Technology, Melbourne, FL (United States). Dept. of Chemistry
  13. Univ. of Minnesota, Minneapolis, MN (United States). Dept. of Chemistry
  14. Univ. of Delaware, Newark, DE (United States). Dept. of Physics and Astronomy
+ Show Author Affiliations

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. In this work, the performance of several such approaches with respect to highly accurate benchmarks is compared 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.

Research Organization:
Univ. of California, Davis, CA (United States)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences, and Biosciences Division; US Army Research Office (ARO); National Science Foundation (NSF); National Science Centre (Poland); Welch Foundation
Grant/Contract Number:
FG02-06ER46262; CHE-1152899; 2015/17/B/ST4/03727; FG02-09ER16053; C-0036; SC0008938
OSTI ID:
1467865
Alternate ID(s):
OSTI ID: 1326245
Journal Information:
Journal of Chemical Physics, Vol. 145, Issue 12; ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)Copyright Statement
Country of Publication:
United States
Language:
English
Citation Metrics:
Cited by: 84 works
Citation information provided by
Web of Science

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A Systematic Protocol for Benchmarking Guest-Host Interactions by First-Principles Computations: Capturing CO 2 in Clathrate Hydrates journal June 2018
Evaluation of methods for obtaining dispersion energies used in density functional calculations of intermolecular interactions journal January 2019
Soft experimental constraints for soft interactions: a spectroscopic benchmark data set for weak and strong hydrogen bonds journal January 2019
Theoretical investigation of the ORR on boron–silicon nanotubes (B–SiNTs) as acceptable catalysts in fuel cells journal January 2019
Improving the accuracy of Møller-Plesset perturbation theory with neural networks journal October 2017
Extension of the D3 dispersion coefficient model journal July 2017
Benchmarking several van der Waals dispersion approaches for the description of intermolecular interactions journal February 2018
Intermolecular dissociation energies of hydrogen-bonded 1-naphthol complexes journal November 2018
A generally applicable atomic-charge dependent London dispersion correction journal April 2019
Range-separated double-hybrid density-functional theory with coupled-cluster and random-phase approximations journal August 2019
Recent developments in symmetry‐adapted perturbation theory journal November 2019
A look at the density functional theory zoo with the advanced GMTKN55 database for general main group thermochemistry, kinetics and noncovalent interactions journal January 2017
Intermolecular dissociation energies of hydrogen-bonded 1-naphthol complexes text January 2018
Strained hydrogen bonding in imidazole trimer: a combined infrared, Raman, and theory study journal January 2019
A general range-separated double-hybrid density-functional theory journal April 2018
Benchmarking Several van der Waals Dispersion Approaches for the Description of Intermolecular Interactions posted_content February 2018
The Good, the Bad, and the Ugly: “HiPen”, a New Dataset for Validating (S)QM/MM Free Energy Simulations journal February 2019
A three-armed cryptand with triazine and pyridine units: synthesis, structure and complexation with polycyclic aromatic compounds journal June 2018

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Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
36 MATERIALS SCIENCE
97 MATHEMATICS AND COMPUTING
71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
intermolecular forces
polymers
electric dipole moments
basis sets
energy use
correlation functions
exchange correlation functionals
local density approximations
electrostatics