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492. DENSITY: Density Plots from MOPAC (QCPE 455)
Calculations
by James J. P. Stewart, Frank J. Seiler Research Laboratory, U.S. Air Force Academy, Colorado 80840 DENSITY is the second program in a series of semiempirical programs designed to allow MNDO and MINDO/3 calculations to be carried out, the first element of the series being MOPAC. MOPAC is a large general-purpose program for the study of the electronic structures of molecules. The user is expected to be familiar with the use of MOPAC before starting to work with DENSITY. To utilize DENSITY properly, it is essential to have a copy of MOPAC While MOPAC jobs use large amounts of computer time, DENSITY calculations typically last only one or two minutes; therefore, several plots can readily be run off. Graphical output is terminal-dependent, so a user may encounter difficulty there. A general utility program for use with MOPAC, DRAW (cf. following) is capable of accepting DENSITY output and drawing plots on Tektronix equipment. Ideally, a user would have access to all three programs: MOPAC as the main tool, DRAW as a general utility for manipulating MOPAC files and generating data for a graphics terminal, and DENSITY for generating graphical output. This program will be distributed in VAX COPY format. NOTE: You must have DRAW (see below) in order to use DENSITY. FORTRAN 77 (VAX 11/780) Lines of Code: 1651 |