Comment on ‘‘A proposal for the proper use of pseudopotentials in molecular orbital cluster model studies of chemisorption’’

Abstract

In recent SCF calculations for M5CO clusters (M=Cu, Ni, Al), Bagus et al. found that serious errors arise when pseudopotentials are introduced for the Cu and Ni atoms. Using the Cu pseudopotential and basis set given by Bagus et al., in SCF/CI calculations for Cu2, we find that serious errors arise indeed, but that the bulk of these errors can be eliminated by (i) a proper account of core–core interaction and (ii) enlargement of the basis set.