A Novel Development for the Simulater of Intermolecular Potentials

Abstract

Abstract A novel treatment for the estimation of intermolecular interactions is proposed, incorporating intermolecular parameters into the semiempirical MNDO MO method. These parameters vary depending on the atomic species, but are constants to be reduced to the original MNDO formalism when the atomic pair belongs to a same molecule. The core–core repulsion and the two electron integral terms were modified using these parameters. The parameters introduced have been determined so as to reproduce well the interaction energies of the different model systems of molecular interaction. The resulting parameters permit calculations of large systems with sufficient accuracy within reasonably short CPU time.