USE OF THE OVERLAP MULTIPOLE EXPANSION FOR APPROXIMATING MOLECULAR ELECTROSTATIC POTENTIALS

The molecular electrostatic potentials computed by the overlap‐multipole‐expansion procedure (OMTP) are compared to exact electrostatic potentials computed with the same Gaussian basis set, for different molecular species. It is shown that at distances of the molecule larger than 2.2 Å, the OMTP values compared to those of the exact ones are within an error of 0.5 kcal/mol. This error decreases with increasing distance. For distances below this limit the OMTP potentials may be used as a first indication of the trends of the molecule, provided the values to compare are not too close. Copyright © 1979 John Wiley & Sons, Inc.