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QCPE
THIS INFORMATION IS OBSOLETE AND IS PROVIDED ONLY FOR ITS HISTORICAL VALUE
Main / Catalog / Section11
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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)
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