SUITABILITY OF THE MP3-DERIVED MOLECULAR ELECTROSTATIC POTENTIALS

A systematic study of the suitability of PM3-derived molecular electro static potentials (MEPs) is presented. Forty-six MEP minima, 81 electr ostatic charges, and 17 electrostatic dipoles were determined at the P M3 level and compared with those obtained from the ab initio 6-31G wa ve function, as well as from the semiempirical MNDO and AMI wave funct ions. The statistical results of the comparison analysis between semie mpirical and ab initio 6-31G MEPs show that PM3 is in general reliabl e for the study of the MEP minima but a mediocre method as a source of electrostatic charges.