Kritikou, S. and Hill, J. (2015) Auxiliary Basis Sets for Density Fitting in Explicitly Correlated Calculations: The Atoms H–Ar. Journal of Chemical Theory and Computation, 11. 5269 - 5276. ISSN 1549-9626
Abstract
Auxiliary basis sets specifically matched to the correlation consistent cc- pVnZ-F12 and cc-pCVnZ-F12 orbital basis sets for the elements H−Ar have been optimized at the density-fitted second-order Møller−Plesset perturbation theory level of theory for use in explicitly correlated (F12) methods, which utilize density fitting for the evaluation of two-electron integrals. Calculations of the correlation energy for a test set of small to medium sized molecules indicate that the density fitting error when using these auxiliary sets is 2 to 3 orders of magnitude smaller than the F12 orbital basis set incompleteness error. The error introduced by the use of these fitting sets within the resolution-of-the-identity approximation of the many-electron integrals arising in F12 theory has also been assessed and is demonstrated to be negligible and well-controlled. General guidelines are proposed for the optimization of density fitting auxiliary basis sets for use with F12 methods for other elements.
Metadata
Item Type: | Article |
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Authors/Creators: |
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Copyright, Publisher and Additional Information: | © 2015 American Chemical Society. This is an author produced version of a paper subsequently published in Journal of Chemical Theory and Computation. Uploaded in accordance with the publisher's self-archiving policy. |
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: | 11 Nov 2015 09:52 |
Last Modified: | 16 Nov 2016 10:17 |
Published Version: | http://dx.doi.org/10.1021/acs.jctc.5b00816 |
Status: | Published |
Publisher: | American Chemical Society |
Refereed: | Yes |
Identification Number: | 10.1021/acs.jctc.5b00816 |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:91865 |