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Auxiliary basis sets for density-fitted MP2 calculations: correlation-consistent basis sets for the 4d elements

Hill, John Grant and Platts, James Alexis 2009. Auxiliary basis sets for density-fitted MP2 calculations: correlation-consistent basis sets for the 4d elements. Journal of Chemical Theory and Computation 5 (3) , pp. 500-505. 10.1021/ct8005584

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Abstract

Auxiliary basis sets for use in density fitting second-order Møller−Plesset perturbation theory and other correlated ab initio methods have been developed for the 4d transition metal elements Y−Tc and Rh−Pd (sets for Ru, Ag, and Cd are already available), to be used in conjunction with the correlation consistent basis sets with pseudopotentials cc-pVnZ-PP and aug-cc-pVnZ-PP. Correlation energy calculations for a test set of small- to medium-sized transition metal complexes encompassing a variety of oxidation states show that the error in using these auxiliary basis sets is around 3−4 orders of magnitude smaller than the error due to orbital basis set size. The effect of truncating the auxiliary basis sets to remove higher angular momentum functions is also considered.

Item Type: Article
Status: Published
Schools: Chemistry
Publisher: ACS
ISSN: 1549-9618
Last Modified: 04 Jun 2017 01:55
URI: http://orca.cf.ac.uk/id/eprint/5993

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