Peterson, K. and Hill, J. orcid.org/0000-0002-6457-5837 (2018) On the development of accurate Gaussian basis sets for f-block elements. Annual Reports in Computational Chemistry, 14 (2018). pp. 47-74. ISSN 1574-1400
Abstract
Development of Gaussian basis sets for the heavy f-block elements presents a number of challenges. The present work investigates the technical aspects of basis set optimizations for these elements, particularly in regard to correlation consistent basis sets. In addition to standard orbital basis sets, the demands put on the development of auxiliary basis sets are also discussed in detail.
Metadata
Item Type: | Article |
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Authors/Creators: |
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Copyright, Publisher and Additional Information: | © 2018 Elsevier. |
Keywords: | Gaussian basis sets; Lanthanides; Actinides; Relativistic effects; Density fitting |
Dates: |
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Institution: | The University of Sheffield |
Academic Units: | The University of Sheffield > Faculty of Science (Sheffield) > Department of Chemistry (Sheffield) |
Depositing User: | Symplectic Sheffield |
Date Deposited: | 22 Jun 2018 15:11 |
Last Modified: | 31 Jul 2020 09:26 |
Published Version: | https://doi.org/10.1016/bs.arcc.2018.06.002 |
Status: | Published |
Publisher: | Elsevier |
Refereed: | Yes |
Identification Number: | 10.1016/bs.arcc.2018.06.002 |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:132352 |
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