Note: The performance of new density functionals for a recent blind test of non-covalent interactions
Abstract
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.
- Authors:
-
- Univ. of California, Berkeley, CA (United States). Dept. of Chemistry. Center for Theoretical Chemistry
- 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
- Publication Date:
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1377584
- Alternate Identifier(s):
- OSTI ID: 1331401
- Grant/Contract Number:
- AC02-05CH11231
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Journal of Chemical Physics
- Additional Journal Information:
- Journal Volume: 145; Journal Issue: 18; Journal ID: ISSN 0021-9606
- Publisher:
- American Institute of Physics (AIP)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Basis sets; Correlation functions; Exchange correlation functionals; Ethanol; Potential energy surfaces
Citation Formats
Mardirossian, Narbe, and Head-Gordon, Martin. Note: The performance of new density functionals for a recent blind test of non-covalent interactions. United States: N. p., 2016.
Web. doi:10.1063/1.4967424.
Mardirossian, Narbe, & Head-Gordon, Martin. Note: The performance of new density functionals for a recent blind test of non-covalent interactions. United States. https://doi.org/10.1063/1.4967424
Mardirossian, Narbe, and Head-Gordon, Martin. Wed .
"Note: The performance of new density functionals for a recent blind test of non-covalent interactions". United States. https://doi.org/10.1063/1.4967424. https://www.osti.gov/servlets/purl/1377584.
@article{osti_1377584,
title = {Note: The performance of new density functionals for a recent blind test of non-covalent interactions},
author = {Mardirossian, Narbe and Head-Gordon, Martin},
abstractNote = {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.},
doi = {10.1063/1.4967424},
journal = {Journal of Chemical Physics},
number = 18,
volume = 145,
place = {United States},
year = {Wed Nov 09 00:00:00 EST 2016},
month = {Wed Nov 09 00:00:00 EST 2016}
}
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Works referenced in this record:
Closed-shell ring coupled cluster doubles theory with range separation applied on weak intermolecular interactions
journal, August 2011
- Toulouse, Julien; Zhu, Wuming; Savin, Andreas
- The Journal of Chemical Physics, Vol. 135, Issue 8
Symmetry‐adapted perturbation theory based on density functional theory for noncovalent interactions
journal, August 2013
- Jansen, Georg
- Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 4, Issue 2
Dispersionless Density Functional Theory
journal, December 2009
- Pernal, Katarzyna; Podeszwa, Rafał; Patkowski, Konrad
- Physical Review Letters, Vol. 103, Issue 26
Blind test of density-functional-based methods on intermolecular interaction energies
journal, September 2016
- Taylor, DeCarlos E.; Ángyán, János G.; Galli, Giulia
- The Journal of Chemical Physics, Vol. 145, Issue 12
MN15-L: A New Local Exchange-Correlation Functional for Kohn–Sham Density Functional Theory with Broad Accuracy for Atoms, Molecules, and Solids
journal, February 2016
- Yu, Haoyu S.; He, Xiao; Truhlar, Donald G.
- Journal of Chemical Theory and Computation, Vol. 12, Issue 3
ωB97X-V: A 10-parameter, range-separated hybrid, generalized gradient approximation density functional with nonlocal correlation, designed by a survival-of-the-fittest strategy
journal, January 2014
- Mardirossian, Narbe; Head-Gordon, Martin
- Physical Chemistry Chemical Physics, Vol. 16, Issue 21
Optimization of Effective Atom Centered Potentials for London Dispersion Forces in Density Functional Theory
journal, October 2004
- von Lilienfeld, O. Anatole; Tavernelli, Ivano; Rothlisberger, Ursula
- Physical Review Letters, Vol. 93, Issue 15
Long-Range Corrected Hybrid Density Functionals with Improved Dispersion Corrections
journal, November 2012
- Lin, You-Sheng; Li, Guan-De; Mao, Shan-Ping
- Journal of Chemical Theory and Computation, Vol. 9, Issue 1
Higher-accuracy van der Waals density functional
journal, August 2010
- Lee, Kyuho; Murray, Éamonn D.; Kong, Lingzhu
- Physical Review B, Vol. 82, Issue 8
mBEEF: An accurate semi-local Bayesian error estimation density functional
journal, April 2014
- Wellendorff, Jess; Lundgaard, Keld T.; Jacobsen, Karsten W.
- The Journal of Chemical Physics, Vol. 140, Issue 14
Long-range corrected density functional theory with optimized one-parameter progressive correlation functional (LC-BOP12 and LCgau-BOP12)
journal, March 2013
- Song, Jong-Won; Hirao, Kimihiko
- Chemical Physics Letters, Vol. 563
Mapping the genome of meta-generalized gradient approximation density functionals: The search for B97M-V
journal, February 2015
- Mardirossian, Narbe; Head-Gordon, Martin
- The Journal of Chemical Physics, Vol. 142, Issue 7
ω B97M-V: A combinatorially optimized, range-separated hybrid, meta-GGA density functional with VV10 nonlocal correlation
journal, June 2016
- Mardirossian, Narbe; Head-Gordon, Martin
- The Journal of Chemical Physics, Vol. 144, Issue 21
The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals
journal, July 2007
- Zhao, Yan; Truhlar, Donald G.
- Theoretical Chemistry Accounts, Vol. 120, Issue 1-3
van der Waals forces in density functional theory: Perturbational long-range electron-interaction corrections
journal, July 2005
- Ángyán, János G.; Gerber, Iann C.; Savin, Andreas
- Physical Review A, Vol. 72, Issue 1
Semilocal and hybrid meta-generalized gradient approximations based on the understanding of the kinetic-energy-density dependence
journal, January 2013
- Sun, Jianwei; Haunschild, Robin; Xiao, Bing
- The Journal of Chemical Physics, Vol. 138, Issue 4
Density functionals for surface science: Exchange-correlation model development with Bayesian error estimation
journal, June 2012
- Wellendorff, Jess; Lundgaard, Keld T.; Møgelhøj, Andreas
- Physical Review B, Vol. 85, Issue 23
Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
journal, September 2014
- Shao, Yihan; Gan, Zhengting; Epifanovsky, Evgeny
- Molecular Physics, Vol. 113, Issue 2
Consistent structures and interactions by density functional theory with small atomic orbital basis sets
journal, August 2015
- Grimme, Stefan; Brandenburg, Jan Gerit; Bannwarth, Christoph
- The Journal of Chemical Physics, Vol. 143, Issue 5
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
journal, April 2010
- Grimme, Stefan; Antony, Jens; Ehrlich, Stephan
- The Journal of Chemical Physics, Vol. 132, Issue 15
Improving the Accuracy of Hybrid Meta-GGA Density Functionals by Range Separation
journal, October 2011
- Peverati, Roberto; Truhlar, Donald G.
- The Journal of Physical Chemistry Letters, Vol. 2, Issue 21
Importance of short-range versus long-range Hartree-Fock exchange for the performance of hybrid density functionals
journal, August 2006
- Vydrov, Oleg A.; Heyd, Jochen; Krukau, Aliaksandr V.
- The Journal of Chemical Physics, Vol. 125, Issue 7
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journal, June 2018
- Arismendi-Arrieta, Daniel J.; Valdés, Álvaro; Prosmiti, Rita
- Chemistry - A European Journal, Vol. 24, Issue 37
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journal, January 2019
- Forsting, Thomas; Zischang, Julia; Suhm, Martin A.
- Physical Chemistry Chemical Physics, Vol. 21, Issue 11
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journal, October 2017
- McGibbon, Robert T.; Taube, Andrew G.; Donchev, Alexander G.
- The Journal of Chemical Physics, Vol. 147, Issue 16