EFFECTS OF COULOMB ATTENUATION ON CHEMICAL-PROPERTIES

We have implemented the recently introduced Coulomb-attenuated CAP(rn) potentials in the U-CHEM program and have performed attenuated SCF an d correlation calculations on a wide variety of molecular systems. We find that chemical energetics predicted using the higher CAP(m) agree well with those from the Coulomb operator. The half-integer approximat ions are especially effective, despite their unphysical asymptotic beh aviour. (C) 1997 Elsevier Science B.V.