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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 |