An SCF–MO–CNDO study of equilibrium geometries, force constants, and bonding energies: CNDO/BW. Part I. Parameterization

Abstract

The semiempirical, SCF–MO theory, using the approximation of CNDO is parameterized for the prediction of potential surfaces for both open and closed shell molecules and ions. It is designated CNDO/BW. Empirical examination of the importance of core repulsion leads to the introduction of an expression for the core repulsion energy which results in the simultaneous prediction of relatively good equilibrium geometries and bonding energies for a variety of molecules. The importance of several of the CNDO parameters is examined in this context.