Effective empirical corrections for basis set superposition error in the def2-SVPD basis: gCP and DFT-C
Abstract
With the aim of mitigating the basis set error in density functional theory (DFT) calculations employing local basis sets, we herein develop two empirical corrections for basis set superposition error (BSSE) in the def2-SVPD basis, a basis which - when stripped of BSSE - is capable of providing near-complete-basis DFT results for non-covalent interactions. Specifically, we adapt the existing pairwise geometrical counterpoise (gCP) approach to the def2-SVPD basis, and we develop a beyond-pairwise approach, DFT-C, which we parameterize across a small set of intermolecular interactions. Both gCP and DFT-C are evaluated against the traditional Boys-Bernardi counterpoise correction across a set of 3402 non-covalent binding energies and isomerization energies. We find that the DFT-C method represents a significant improvement over gCP, particularly for non-covalently-interacting molecular clusters. Furthermore, DFT-C is transferable among density functionals and can be combined with existing functionals - such as B97M-V - to recover large-basis results at a fraction of the cost.
- Authors:
-
- Univ. of California, Berkeley, CA (United States); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Univ. of California, Berkeley, CA (United States); Kavli Energy Nanosciences Institute at Berkeley, Berkeley, CA (United States)
- Publication Date:
- Research Org.:
- Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1477257
- Alternate Identifier(s):
- OSTI ID: 1364451
- Grant/Contract Number:
- AC02-05CH11231; FG02-12ER16362
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Journal of Chemical Physics
- Additional Journal Information:
- Journal Volume: 146; Journal Issue: 23; Related Information: © 2017 Author(s).; 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
Citation Formats
Witte, Jonathon, Neaton, Jeffrey B., and Head-Gordon, Martin. Effective empirical corrections for basis set superposition error in the def2-SVPD basis: gCP and DFT-C. United States: N. p., 2017.
Web. doi:10.1063/1.4986962.
Witte, Jonathon, Neaton, Jeffrey B., & Head-Gordon, Martin. Effective empirical corrections for basis set superposition error in the def2-SVPD basis: gCP and DFT-C. United States. https://doi.org/10.1063/1.4986962
Witte, Jonathon, Neaton, Jeffrey B., and Head-Gordon, Martin. Tue .
"Effective empirical corrections for basis set superposition error in the def2-SVPD basis: gCP and DFT-C". United States. https://doi.org/10.1063/1.4986962. https://www.osti.gov/servlets/purl/1477257.
@article{osti_1477257,
title = {Effective empirical corrections for basis set superposition error in the def2-SVPD basis: gCP and DFT-C},
author = {Witte, Jonathon and Neaton, Jeffrey B. and Head-Gordon, Martin},
abstractNote = {With the aim of mitigating the basis set error in density functional theory (DFT) calculations employing local basis sets, we herein develop two empirical corrections for basis set superposition error (BSSE) in the def2-SVPD basis, a basis which - when stripped of BSSE - is capable of providing near-complete-basis DFT results for non-covalent interactions. Specifically, we adapt the existing pairwise geometrical counterpoise (gCP) approach to the def2-SVPD basis, and we develop a beyond-pairwise approach, DFT-C, which we parameterize across a small set of intermolecular interactions. Both gCP and DFT-C are evaluated against the traditional Boys-Bernardi counterpoise correction across a set of 3402 non-covalent binding energies and isomerization energies. We find that the DFT-C method represents a significant improvement over gCP, particularly for non-covalently-interacting molecular clusters. Furthermore, DFT-C is transferable among density functionals and can be combined with existing functionals - such as B97M-V - to recover large-basis results at a fraction of the cost.},
doi = {10.1063/1.4986962},
journal = {Journal of Chemical Physics},
number = 23,
volume = 146,
place = {United States},
year = {Tue Jun 20 00:00:00 EDT 2017},
month = {Tue Jun 20 00:00:00 EDT 2017}
}
Web of Science
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