Claude Giessner-Prettre

On the calculation of molecular dipole moments

The approximation made in the calculation of molecular dipole moments by including only the point charges and the atomic dipoles is evaluated in different all-valence (or all)-electrons MO procedures. In the CNDO method, the use of the exact formula after retransformation of the atomic basis into Slater orbitals gives poorer values than the Pople-Segals procedure.

On the molecular electrostatic potentials obtained with CNDO and INDO wave functions

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 π potentials and in-plane vicinal hetero atoms in planar hetero molecules.