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Title: Note: The performance of new density functionals for a recent blind test of non-covalent interactions

Journal Article · · Journal of Chemical Physics
DOI:https://doi.org/10.1063/1.4967424· OSTI ID:1377584
 [1];  [2]
  1. Univ. of California, Berkeley, CA (United States). Dept. of Chemistry. Center for Theoretical Chemistry
  2. Univ. of California, Berkeley, CA (United States). Dept. of Chemistry. Center for Theoretical Chemistry; Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Chemical Sciences Division
+ Show Author Affiliations

Benchmark datasets of non-covalent interactions are essential for assessing the performance of density functionals and other quantum chemistry approaches. In a recent blind test, Taylor et al. benchmarked 14 methods on a new dataset consisting of 10 dimer potential energy curves calculated using coupled cluster with singles, doubles, and perturbative triples (CCSD(T)) at the complete basis set (CBS) limit (80 data points in total). Finally, the dataset is particularly interesting because compressed, near-equilibrium, and stretched regions of the potential energy surface are extensively sampled.

Research Organization:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Grant/Contract Number:
AC02-05CH11231
OSTI ID:
1377584
Alternate ID(s):
OSTI ID: 1331401
Journal Information:
Journal of Chemical Physics, Vol. 145, Issue 18; ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)Copyright Statement
Country of Publication:
United States
Language:
English
Citation Metrics:
Cited by: 10 works
Citation information provided by
Web of Science

References (22)

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van der Waals forces in density functional theory: Perturbational long-range electron-interaction corrections journal July 2005
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A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu journal April 2010
Improving the Accuracy of Hybrid Meta-GGA Density Functionals by Range Separation journal October 2011
Importance of short-range versus long-range Hartree-Fock exchange for the performance of hybrid density functionals journal August 2006

Cited By (3)

A Systematic Protocol for Benchmarking Guest-Host Interactions by First-Principles Computations: Capturing CO 2 in Clathrate Hydrates journal June 2018
Strained hydrogen bonding in imidazole trimer: a combined infrared, Raman, and theory study journal January 2019
Improving the accuracy of Møller-Plesset perturbation theory with neural networks journal October 2017

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