Hill, A.N., Meijer, A.J.H.M. orcid.org/0000-0003-4803-3488 and Hill, J.G. orcid.org/0000-0002-6457-5837 (2022) Correlation consistent basis sets and core polarization potentials for Al–Ar with ccECP pseudopotentials. The Journal of Physical Chemistry A, 126 (34). pp. 5853-5863. ISSN 1089-5639
Abstract
New correlation consistent basis sets for the second-row atoms (Al–Ar) to be used with the neon-core correlation consistent effective core potentials (ccECPs) have been developed. The basis sets, denoted cc-pV(n+d)Z-ccECP (n = D, T, Q), include the “tight”-d functions that are known to be important for second-row elements. Sets augmented with additional diffuse functions are also reported. Effective core polarization potentials (CPPs) to account for the effect of core–valence correlation have been adjusted for the same elements, and two different forms of the CPP cutoff function have been analyzed. The accuracy of both the basis sets and the CPPs is assessed through benchmark calculations at the coupled-cluster level of theory for atomic and molecular properties. Agreement with all-electron results is much improved relative to the basis sets that originally accompanied the ccECPs; moreover, the combination of cc-pV(n+d)Z-ccECP and CPPs is found to be a computationally efficient and accurate alternative to including core electrons in the correlation treatment.
Metadata
Item Type: | Article |
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Authors/Creators: |
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Copyright, Publisher and Additional Information: | © 2022 The Authors. Published by American Chemical Society under a CC BY license (https://creativecommons.org/licenses/by/4.0/). |
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 Sciences Research Council EP/T027134/1 |
Depositing User: | Symplectic Sheffield |
Date Deposited: | 24 Aug 2022 13:08 |
Last Modified: | 19 Dec 2022 12:23 |
Status: | Published |
Publisher: | American Chemical Society (ACS) |
Refereed: | Yes |
Identification Number: | 10.1021/acs.jpca.2c04446 |
Related URLs: | |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:190144 |