Hill, J.G. and Platts, J.A. (2008) Auxiliary basis sets for density fitting–MP2 calculations: Nonrelativistic triple-ζ all-electron correlation consistent basis sets for Sc-Zn. Journal of Chemical Physics, 128(4), 044104. (doi: 10.1063/1.2826348)
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Abstract
Auxiliary basis sets for density fitting second-order Møller-Plesset perturbation theory (DF-MP2) have been optimized for use with the triple-ζ nonrelativistic all-electron correlation consistent orbital basis sets, cc-pVTZ-NR and aug-cc-pVTZ-NR, for the 3d elements Sc–Zn. The relative error in using these auxiliary basis sets is found to be around four orders of magnitude smaller than that from utilizing triple-ζ orbital basis sets rather than corresponding quadruple-ζ basis sets, in calculation of the correlation energy for a test set of 54 small to medium sized transition metal complexes.
| Item Type: | Articles |
|---|---|
| Status: | Published |
| Refereed: | Yes |
| Glasgow Author(s) Enlighten ID: | Hill, Dr John |
| Authors: | Hill, J.G., and Platts, J.A. |
| College/School: | College of Science and Engineering > School of Chemistry |
| Journal Name: | Journal of Chemical Physics |
| ISSN: | 0021-9606 |
| Published Online: | 24 January 2008 |
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