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589. MOPAC 5.0 ESP (Electrostatic Potential)
by Kenneth M. Merz and Brent H. Besler, Department of
Chemistry, 152 Davey Laboratory, The Pennsylvania State
University, University Park, Pennsylvania 16802
after QCPE 455 (MOPAC 5.0) by James J. P. Stewart,
Frank J. Seiler Research Laboratory, U.S. Air Force
Academy, Colorado 80840
MOPAC 5.0 ESP (electrostatic potential) is a modified
version of MOPAC 5.0 (QCPE 455). The program
calculates the expectation value of the electrostatic
potential of a molecule on a uniform distribution of
points. The resultant ESP surface is then fit to atom-
centered charges that best reproduce the distribution
in a least-squares sense. The code may be modified
easily to include different types of surfaces or fits
to the electric potential. It retains all the
capabilities of MOPAC 5.0 by Dr. Stewart and is fully
certified as to producing identical test results on all
available problems to those from QCPE 455. It is thus
a working UNIX version of MOPAC 5.0.
Development of the code took place on an Ardent and on
a Convex C120. The former is a System V, the latter is
a BSD 4.2 UNIX machine. The code should be portable to
any type of UNIX system with an f77 compiler, although
no express guarantee of this can be made.
By replacing the MAKE file which comes with this system
with a .COM file, this system readily adapts to a VAX
environment. In order to make this version accessible
to as broad a range of users as possible QCPE will
deliver it in the ANSI D format, which can be read by
both UNIX- and VMS-based systems. The ANSI D format is
also called the VAX COPY format in QCPE usage.
FORTRAN 77 (ARDENT)
Lines of Code: 30,000
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