Auxiliary basis sets for density fitting–MP2 calculations: Nonrelativistic triple-ζ all-electron correlation consistent basis sets for the 3d elements Sc–Zn

Abstract

Auxiliary basis sets for density fitting second-order Moller-Plesset perturbation theory (DF-MP2) have been optimized for use with the triple-zeta 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-zeta orbital basis sets rather than corresponding quadruple-zeta basis sets, in calculation of the correlation energy for a test set of 54 small to medium sized transition metal complexes.