Charge iteration at CNDO/2 level of approximation

Abstract

A charge iteration algorithm based on the Slater rules on the correlation between the CNDO/2 parameters and the effective nuclear charge is proposed. At the expense of some additional SCF cycles, this modification gives the method a greater flexibility making it more adaptable to the molecular environment. The results of the calculations are compared with those obtained by the traditional method. They show overall improvement in the optimized bond lengths, though retaining errors in the calculated dipole moments for the molecules examined.