Iterative variation of charge dependent atomic orbital exponents in approximate molecular all-valence electron linear combination of atomic orbitals (L.C.A.O.) methods

Abstract

A new method for optimizing atomic orbital (a.o.) exponents in approximate all valence methods is proposed. The exponents are varied charge dependently in an iterative manner until self-consistency is reached. A new set of rules is set up to calculate screening constants depending on the electronic densities in the different a.o.s. As a consequence of the iteration procedure, net atomic charges are smoothed out and the calculated molecular dipole moments are in fair agreement with experimental data.