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Auxiliary basis sets for density fitting–MP2 calculations: Nonrelativistic triple-ζ all-electron correlation consistent basis sets for the 3d elements Sc–Zn.
- Source :
-
Journal of Chemical Physics . 1/28/2008, Vol. 128 Issue 4, p044104. 4p. 3 Charts, 1 Graph. - Publication Year :
- 2008
-
Abstract
- Auxiliary basis sets for density fitting second-order Mo\ller-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. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 00219606
- Volume :
- 128
- Issue :
- 4
- Database :
- Academic Search Index
- Journal :
- Journal of Chemical Physics
- Publication Type :
- Academic Journal
- Accession number :
- 28843992
- Full Text :
- https://doi.org/10.1063/1.2826348