THIS INFORMATION IS OBSOLETE AND IS PROVIDED ONLY FOR ITS HISTORICAL VALUE

MOPAC 93, Revision 2 Announcement In this release of the first major revision of the MOPAC93 system about 40 minor errors have been corrected. One fairly major error has also been corrected. This error involved the incorrect labeling of 4 irreducible representations in the D(8h) point group. The February 1995 issue of the QCPE Bulletin will provide the correction. A new solvation model has also been added to the COSMO which was already available. This new model should be more easily comparable to other theoretical models. This model is known as the MST model. MST stands for Miertus-Scrocco-Tomasi model. The ESP model of Merz-Besler-Kollman was the original model available in MOPAC93. To this are being added two newer models which are faster. One of these, the PMEP (Parametric Molecular Electrostatic Potential) model is limited as to the types of atoms which can be used. The MST model can calculate the following quantities: Free Energy of Solvation The electrostatic term The cavitation Contribution Van der Waals terms Pricing is unchanged at $2000.00 for industrial and government customers and the standard QCPE price for academics. The license agreement which appears as a separate file at this location can be printed out and used when ordering.