Nash, H.W., Shaw, R.A. and Hill, J.G. orcid.org/0000-0002-6457-5837 (2023) Correlation consistent auxiliary basis sets in density fitting Hartree-Fock. The atoms sodium through argon revisited. Journal of Computational Chemistry, 44 (11). pp. 1119-1128. ISSN 0192-8651
Abstract
We present a series of auxiliary basis sets, for the elements Na to Ar, for use in density-fitted Hartree–Fock calculations with the correlation consistent cc-pV(n + d)Z orbital basis sets. Benchmarking on total molecular energies, reaction energies and the spectroscopic constants of the SO molecule demonstrate that the new sets address the deficiencies of using existing auxiliary sets in combination with these orbital basis sets. We also report auxiliary basis sets for Na and Mg matched to cc-pVnZ, along with recommendations for pairing auxiliary basis sets to the cc-pVnZ-F12 basis sets for Hartree–Fock calculations.
Metadata
Item Type: | Article |
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Authors/Creators: |
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Copyright, Publisher and Additional Information: | © 2023 The Authors. Journal of Computational Chemistry published by Wiley Periodicals LLC. This is an open access article under the terms of the Creative Commons Attribution License, (http://creativecommons.org/licenses/by/4.0/) which permits use, distribution and reproduction in any medium, provided the original work is properly cited. |
Keywords: | Basis sets; Electronic structure; Density fitting; Correlation consistent; High-accuracy |
Dates: |
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Institution: | The University of Sheffield |
Academic Units: | The University of Sheffield > Faculty of Science (Sheffield) > Department of Chemistry (Sheffield) |
Funding Information: | Funder Grant number ENGINEERING AND PHYSICAL SCIENCE RESEARCH COUNCIL EP/T027134/1 |
Depositing User: | Symplectic Sheffield |
Date Deposited: | 04 Jan 2023 11:14 |
Last Modified: | 23 Mar 2023 16:56 |
Status: | Published |
Publisher: | Wiley |
Refereed: | Yes |
Identification Number: | 10.1002/jcc.27069 |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:194748 |