(1) Laboratoire de Biochimie Théorique, Institut de Biologie Physico-Chimique, 75005 Paris
Abstract:
Molecular electrostatic potentials computed with CNDO/2 and INDO wave functions are shown to present systematic differences with respect to ab initio potentials in the case of out-of-plane potentials and in-plane vicinal hetero atoms in planar hetero molecules.