title: Auxiliary Basis Sets for Density-Fitted MP2 Calculations: Correlation-Consistent Basis Sets for the 4d Elements.
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.
authors.affiliation: School of Chemistry, Cardiff University, Park Place, Cardiff CF10 3AT, U.K.
authors.forename: J Grant
authors.initials: JG
authors.lastname: Hill
authors.affiliation: School of Chemistry, Cardiff University, Park Place, Cardiff CF10 3AT, U.K.
authors.forename: James A
authors.initials: JA
authors.lastname: Platts