Approximate Self-Consistent Molecular Orbital Theory I S-P Separation Model Modification of CNDO-MO

A newly developed approximate self-consistent molecular orbital formulation, so called: ‘s–p separation model CNDO-MO method’, is proposed. The Pariser Parr¹⁾ and Nishimoto Mataga²⁾ approximations are separately applied to the ns and np (n=l to 3) AO's. The MO's of both closed and open shell cases are formulated. It seems to be a good method for molecular structure interpretation for both polar and nonpolar compounds.