|
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
| 
