| 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 |