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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