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QCMP090. MOPC: Molecular Orbital Plotting Program for
the IBM-PC and Compatibles
by Pamela R. Seida and Michelle R. Francl,
Department of Chemistry, Bryn Mawr College,
Bryn Mawr, Pennsylvania 19010
Based on PSI/77 (QCPE 340) by William A.
Jorgensen, Department of Chemistry, Yale
University, New Haven, Connecticut
This program actually consists of a PC-based part and a VAX-based part, hence you must have both machines and be able to send information back and forth between them in order to make use of it. The VAX-based portion of the system is used to convert the output of a Gaussian 82 run into a form for the PC-based orbitals. The input to this program is actually the Gaussian 82 checkpoint file. It should not be a major task to adapt this portion of the system to later versions of the Gaussian system. After the checkpoint file has been processed, it can be transmitted to the PC by a system such as KERMIT and suitably displayed. The PC software contains code to initialize and plot data on an HP 7475 plotter. If you do not have such a plotter you must remove or change appropriately the plotter code in the PC software. The PC software also requires that you already own a proprietary plotting package, the Grafmatic and Plotmatic graphics libraries. Because of this requirement, we are unable to provide an executable of this system on the diskette we distribute. As we are not distributing an executable, the user will also have to have the Microsoft FORTRAN Compiler (version 4.0 or later) to make use of this system. The Grafmatic and Plotmatic libraries are available from: Microcompatibles 301 Prelude Drive Silver Springs, Maryland 20901 NOTE:Because of the hybrid nature of this system it will be distributed on both PC diskettes and a 600 foot magnetic tape. The additional cost for the magnetic tape will cause the price of the system to deviate from the normal PC fee schedule. The magnetic tape will be written in VAX COPY (ANSI D) format. Lines of Code: 3239 Microsoft FORTRAN (version 4.0 or later) |