Subject: found MO vis. program(s)

From: netraM nayrB <[email-masked]>
Date: Thu, 29 Sep 1994 16:12:12 -0400

Recently I asked for a particular Molecular Orbital visualization
program and any other free, ftp'able MO vis. programs.  I got several
very useful replies which I have encluded below.  I took the liberty
of modifying the replies if the information was a little out of date
(like version numbers and ftp site address which have changed).  I
have ftp'd MOLDEN and MOPLOT2 so I know they are there but I have not
had an opportunity to use them enough to list their relative merits.
Thanks to all who replied,
     	  	    	      Bryan

********************************************************************
From [email-masked].  I changed the MOLDEN version number
below from 2.3 to 2.4.  The manual describes this program as "a
package for displaying molecular density.  It is tuned to the Ab
Initio packages GAMESS (the European version maintained by M.F. Guest
et al, not the American version maintained by M.W. Schmidt et al) and
GAUSSIAN.  It can read all the information it needs from a GAMESS or
GAUSSIAN outputfile."  It runs on many Unix platforms.
******************************************************************** A
program which can be of your interest:

name: MOLDEN and here is what you need to do:

ftp camms1.caos.kun.nl # or ftp 131.174.82.237 
Name: anonymous 
Password: login_name_or_your_local_machine 
ftp> cd pub/molden 
ftp> binary 
ftp> get molden2.4.tar 
ftp> quit 
tar -xvf molden2.4.tar 
cd molden2.4

********************************************************************
From [email-masked] (author of CACAO), who apparently
emailed the author of the program MOPLOT2, Dr. Lichtenberger.  Here I
modified David's reply by changing the ftp site and the directory
where the program is to reflect what is apparently its new home.
********************************************************************

                           MOPLOT 2.0
-----------------------------------------------------------------------
Message 1:
From: [email-masked]

	I have developed a series of programs that come very close to
your request.  They allow virtually any Gaussian or Slater basis set
and any vector coefficients, with alterations of the density matrix,
etc. if you so desire.  The original program MOPLOT was written in
1970 and only allowed single plane plots.  This program has been
available from QCPE for many years.  The new MOPLOT version 2.0 does
three dimensional grids as well.  The output can be sent through the
plotting routines of PSI88 if desired, or plotted with routines that
are provided.  Right now the graphics is a choice of hewlett-packard,
tectronix or VGA for the PC.  It is easy to incorporate other
graphics.  All the programs are in fortran 77 and run on both unix and
vax systems without alteration.

	The disadvantage is that the code is probably not designed for
ease of use with your wavefunctions, and you may want to alter the
Gaussian subroutine to read in your wavefunctions more easily.  I
would be interested in having other users extend the code for their
applications.  If you are interested I will make the code available on
a FTP site.

Dennis L. Lichtenberger
Professor of Chemistry
Department of Chemistry
University of Arizona
Tucson, AZ 85721

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

                               PROGRAM MOPLOT2 
                      FOR ORBITAL AND DENSITY PLOTS FROM
            LINEAR COMBINATIONS OF SLATER OR GAUSSIAN TYPE ORBITALS
                                 Version 2.0
                                  June 1993

                  Author:  Dennis L. Lichtenberger
                           Department of Chemistry
                           University of Arizona
                           Tucson, Arizona 85721
		    email:  [email-masked]

     Program MOPLOT2 is extremely flexible in providing different
methods for calculating and displaying the spatial distributions of
orbital wavefunctions that are expressed in terms of linear
combinations of Slater or Gaussian type basis functions.  Although a
large number of options are offered by this program, the input
required for a single specific display is actually quite small.  The
purpose is to obtain displays that are suitbable for publication.  The
program provides the following output: ASCII displays of contours in
planes and three-dimensional grids; contour line drawings of planes;
surface projections of planes; three-dimensional surface plots; and
three-dimensional grid values for display by other programs, such as
PSI88.

	The program is actually a collection of programs written in
fortran, all of which execute on SGI, CONVEX, and VAX computers.  The
line drawings may be in HPGL, Tektronix, or VGA formats.  The HPGL
formats can be converted to a variety of other formats, including
postscript.

	The routine for Slater wavefunction input is presently
consistent with the Fenske-Hall (version 5.1) format.  The Gaussian
functions are cartesian.  Other wavefunctions may be converted to
these formats, or the routines SFCALC and GFCALC may be altered for
convenience.  The only limitation at the present time is the lack of f
orbitals, which will be added when a need develops.

       -------------- How to retrieve MOPLOT2 ----------
MOPLOT2 is available from the archives of Computational Chemistry List on
anonymous ftp on www.ccl.net [128.146.36.5] in the directory:
        /pub/chemistry/software/SOURCES/FORTRAN/moplot2
If you are on the UNIX machine, it is easiest to retrieve the compressed tar
archive as:
% ftp www.ccl.net        (or ftp 128.146.36.5)
Login: anonymous
Password: Your_email_address
ftp> cd /pub/chemistry/software/SOURCES/FORTRAN/moplot2
ftp> binary
ftp> get moplot2.tar.Z
ftp> quit

Then, execute command:
  zcat moplot2.tar.Z | tar xvof -
which will unpack the archive and restore directories and files.
The total size is about 6.5 Mbyte.

If you do not use UNIX and do not have tar and uncompress utilities,
you can retrieve files individualy. They are located under
   /pub/chemistry/software/SOURCES/FORTRAN/moplot2/moplot2 directory.

********************************************************************
From [email-masked]
********************************************************************

I'll summarize Jeffrey's response by saying that he (and others) are
trying to get an explorer module working which takes MOPAC output and
visualizes an orbital.  He says this module is freely available from
the net and says to find it, "do an archie search for mopac and the
modules called mopac_view or something like that."  They also use
ChemX which is commercial software.