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QCPE
THIS INFORMATION IS OBSOLETE AND IS PROVIDED ONLY FOR ITS HISTORICAL VALUE
Main / Catalog / Special Packages / MOPAC 93, Revision 2
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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.
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