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QCMP143. PSIPC92: Plot 3-Dimensional Wavefunctions of
Semi-Empirical Calculations
by Bernd Wiedel, Institut für Organische Chemie,
Humboldtstrasse 10, D-07743 Jena, Deutschland
Based on PSI/88 v 1.0, a UNIX-FORTRAN program to plot
MOs by William l. Jorgensen and Daniel L. Severance,
Department of Chemistry, Yale University, New Haven,
Connecticut 06511, PSIPC92 is a program package
designed to visualize wavefunctions in three dimensions
from semi-empirical calculations with MOPAC 6/PC.
PSIPC92 does not do any semi-empirical calculation of
molecules; rather, it reads in information obtained by
MOPAC 6/PC runs (the keyword "GRAPH" produces the input
file). The program can plot MOs of molecules of up to
50 atoms. Atomic numbers greater than 18 are not yet
implemented.
The program package allows one to output the MO plots
as standard HPGL© files or standard POSTSCRIPT© files.
These files can easily be plotted/printed on
plotters/printers or ported to standard word processors
(WP 5.x, WP WIN 5l1, WORD 5.x WinWord 2).
The system will be delivered on compressed, but self-
extracting, form on a 3 1/2" HD disk.
Hardware required:
· IBM-compatible PC 80386/80387 or higher
· 2mb RAM
· 3MB free disk space
Compiler:
· DJ GCC compiler: A port of GNU-C/C++ to 32-bit
PCs. A very good 32-bit C/C++ compiler which produces
quick 32-bit code programs. A DOS-Extender
interfaces between the 32-bit program and the 16-bit
MS-DOS operating system.
You can obtain this compiler via anonymous FTP from
many FTP servers.
Lines of Code: 6690
C / FORTRAN to C-transformed code
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