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Title: Push it to the limit: Characterizing the convergence of common sequences of basis sets for intermolecular interactions as described by density functional theory

Abstract

With the aim of systematically characterizing the convergence of common families of basis sets such that general recommendations for basis sets can be made, we have tested a wide variety of basis sets against complete-basis binding energies across the S22 set of intermolecular interactions - noncovalent interactions of small and medium-sized molecules consisting of first- and second-row atoms - with three distinct density functional approximations: SPW92, a form of local-density approximation; B3LYP, a global hybrid generalized gradient approximation; and B97M-V, a meta-generalized gradient approximation with nonlocal correlation. We have found that it is remarkably difficult to reach the basis set limit; for the methods and systems examined, the most complete basis is Jensen's pc-4. The Dunning correlation-consistent sequence of basis sets converges slowly relative to the Jensen sequence. The Karlsruhe basis sets are quite cost effective, particularly when a correction for basis set superposition error is applied: counterpoise-corrected def2-SVPD binding energies are better than corresponding energies computed in comparably sized Dunning and Jensen bases, and on par with uncorrected results in basis sets 3-4 times larger. These trends are exhibited regardless of the level of density functional approximation employed. In conclusion, a sense of the magnitude of the intrinsic incompletenessmore » error of each basis set not only provides a foundation for guiding basis set choice in future studies but also facilitates quantitative comparison of existing studies on similar types of systems.« less

Authors:
ORCiD logo [1];  [2];  [1]
  1. Univ. of California, Berkeley, CA (United States); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
  2. 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). Chemical Sciences, Geosciences, and Biosciences Division
OSTI Identifier:
1477252
Alternate Identifier(s):
OSTI ID: 1253656
Grant/Contract Number:  
AC02-05CH11231; FG02-12ER16362
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 144; Journal Issue: 19; Related Information: © 2016 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. Push it to the limit: Characterizing the convergence of common sequences of basis sets for intermolecular interactions as described by density functional theory. United States: N. p., 2016. Web. doi:10.1063/1.4949536.
Witte, Jonathon, Neaton, Jeffrey B., & Head-Gordon, Martin. Push it to the limit: Characterizing the convergence of common sequences of basis sets for intermolecular interactions as described by density functional theory. United States. https://doi.org/10.1063/1.4949536
Witte, Jonathon, Neaton, Jeffrey B., and Head-Gordon, Martin. Wed . "Push it to the limit: Characterizing the convergence of common sequences of basis sets for intermolecular interactions as described by density functional theory". United States. https://doi.org/10.1063/1.4949536. https://www.osti.gov/servlets/purl/1477252.
@article{osti_1477252,
title = {Push it to the limit: Characterizing the convergence of common sequences of basis sets for intermolecular interactions as described by density functional theory},
author = {Witte, Jonathon and Neaton, Jeffrey B. and Head-Gordon, Martin},
abstractNote = {With the aim of systematically characterizing the convergence of common families of basis sets such that general recommendations for basis sets can be made, we have tested a wide variety of basis sets against complete-basis binding energies across the S22 set of intermolecular interactions - noncovalent interactions of small and medium-sized molecules consisting of first- and second-row atoms - with three distinct density functional approximations: SPW92, a form of local-density approximation; B3LYP, a global hybrid generalized gradient approximation; and B97M-V, a meta-generalized gradient approximation with nonlocal correlation. We have found that it is remarkably difficult to reach the basis set limit; for the methods and systems examined, the most complete basis is Jensen's pc-4. The Dunning correlation-consistent sequence of basis sets converges slowly relative to the Jensen sequence. The Karlsruhe basis sets are quite cost effective, particularly when a correction for basis set superposition error is applied: counterpoise-corrected def2-SVPD binding energies are better than corresponding energies computed in comparably sized Dunning and Jensen bases, and on par with uncorrected results in basis sets 3-4 times larger. These trends are exhibited regardless of the level of density functional approximation employed. In conclusion, a sense of the magnitude of the intrinsic incompleteness error of each basis set not only provides a foundation for guiding basis set choice in future studies but also facilitates quantitative comparison of existing studies on similar types of systems.},
doi = {10.1063/1.4949536},
journal = {Journal of Chemical Physics},
number = 19,
volume = 144,
place = {United States},
year = {Wed May 18 00:00:00 EDT 2016},
month = {Wed May 18 00:00:00 EDT 2016}
}

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Works referencing / citing this record:

The performance of Dunning, Jensen, and Karlsruhe basis sets on computing relative energies and geometries
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Push it to the limit: comparing periodic and local approaches to density functional theory for intermolecular interactions
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