THIS INFORMATION IS OBSOLETE AND IS PROVIDED ONLY FOR ITS HISTORICAL VALUE

by Michelle Miller Francl, Department of Chemistry, Princeton University, Princeton, New Jersey 08544

MEPHISTO calculates the molecular electrostatic potential including corrections for polarization effects from Hartree-Fock wavefunctions using Gaussian basis sets. The full Coulombic interaction energy of a substrate with a point charge is evaluated at each point on a user-specified grid. The resulting energies are output in a format suitable for contour plotting. The method is rapid, requiring from one to two times the time required to construct the uncorrected electrostatic potential.

As this program is now set up, it assumes it will interface GAUSSIAN 82. One therefore must already have GAUSSIAN 82 available or be prepared to do a modest amount of interface work with some other Gaussian-based system.

FORTRAN 77 (VAX) Lines of Code 2244