The Resolution of the Identity approximation for the Coulomb (RI-J) energy
in Density Functional Theory improves the computational efficiency of large
-scale calculations but requires the use of a second, or "auxiliary" basis
set. We examine the performance of some of the existing auxiliary basis set
s with a variety of basis sets and molecules. We determine the accuracy of
the RI-J approximation for these basis sets and suggest criteria for the se
lection of combinations of basis set and auxiliary basis set. (C) 2000 Else
vier Science B.V. All rights reserved.