NDDO MO calculations I. Analysis of the method

Abstract

The Roby version of the NDDO MO method has been analysed by performing extensive calculations on several molecular systems employing a minimum basis set of STO-3G functions. The effect of using uniform scale factors and those derived from the S-expansion technique, for electron repulsion integrals has also been studied. At the all-electron level, the method, with all its refinements, does not appear promising. The all-valence NDDO MO method after correction by S-expansion, however, yields results which are in good agreement withab initio results. The performance of this scheme is comparable to that of the simplifiedab initio method of Brown and Roby.