From:	"Cory C. Pye" <cory $#at#$ riemann.math.mun.ca>
Date:	Tue, 10 Aug 1993 11:58:39 -0230
Subject:	Summary: Plotting Molecular Orbitals

Subject: Plotting ab initio molecular orbitals

Here is a summary of responses as promised.
**********************Original Inquiry - Me******************************

Hello fellow netters,
 I am looking for a program which can plot molecular orbitals, given a
geometry, basis set, and final SCF coefficients. My requirements are

1) Preferably SGI Indigo with output to either the screen or printer
 (postscript, dvi). Alternatives: VAX 4500, Apollo DN10000, (VIC-20 :-))
2) Ability to use any basis set given to it. (Not absolutely necessary)
3) Ability to use any atom defined within the basis set. (necessary)
4) Hopefully, public domain or shareware (I'm a grad student => $ = 0)
5) Easy to install.
6) Ab initio data (DFT & semiemp. would be an interesting bonus)
7) geometry: Cartesian or z-matrix(preferred)

I am thinking along the lines of the program PSI/88 which I have found
very useful. The code, however is heavily optimized and probably
difficult to extend to arbitrary bases and atoms. It can handle atoms
H-Ar and  bases STO-3G, 3-21G, 6-31G with and without diffuse and
polarization functions. I have used this on a VAX 4500.

There is a program xpsi of which I am aware (basically the above with
application of f2c and using PEX libraries) if I am not mistaken.
Alternatively, somebody could tell me the status of PEX on the SGI, and
if free, an ftp site where one could obtain this. This of course does
not solve my problem of wishing to print molecules with atoms larger
than Ar.

I suspect that there may be some Explorer modules or some extension of
programs like xmol which may be able to do this. Remember, free is the
key word. I do not want to envision the idea of writing it myself,
except as a last resort, since I program in OSIPE-Fortran ('Fortran++')
and I would probably have to learn C (C++) to take advantage of the
full capabilities of X/Motif, GL, or PEX.

Please send replies to cory ( ( at ) ) riemann.math.mun.ca (as in header) or if
this fails try         cory-0at0-kean.ucs.mun.ca
                       cory(-(at)-)morgan.ucs,mun.ca
                       cory -AatT- zeus.chem.mun.ca
                       cory' at \`bohr.chem.mun.ca

I will try to post a summary.

*************************Responses to my query***********************
In no particular order: (with some minor editing)
Note: I have used <> to insert my comments.

                               EXPLORER
---------------------------------------------------------------------
From: jjv5(-(at)-)retina.chem.psu.edu (Jim Vincent)

(Dr. ?) Omer Casher has developed Explorer modules for doing lots of stuff with
Gaussian and Mopac output. He said he will probably be putting them in the
public domain. Details will be posted to comp.graphics.explorer in about two
weeks. He will be showing the modules at SIGGRAPH in California. You might
want to just check in on that group in a while.

	I will be gettin the modules as soon as they become available. If you
like I can tell you more about what they do after I use them a little.

				Jim Vincent
				jjv5 { *at * } retina.chem.psu.edu

                              SciAn
---------------------------------------------------------------------
From: vazquez $#at#$ iqm.unicamp.br (Pedro A M Vazquez)

Hello:
	Take a look the SciAn package from fsu. I'm sending to you
the README file from where you can get more info. guada { *at * } iqm.unicamp.br
has done some little programs to interface SciAn to mopac and g92
outputs.

Regards

Pedro
	
 [ README file from SciAn deleted:]
Some highlights kept:

SciAn currently runs on two platforms:
  1) Silicon Graphics 4D workstations
  2) IBM RISC/System 6000 workstations


SciAn will run only on IBM RISC/System 6000 workstations that have 3-D
graphics accelerators that provide GL compatibility.  SciAn also requires
a Z-buffer.

If you would like to obtain SciAn, please send electronic mail to
scian-info.,at,.scri.fsu.edu, if you haven't already done so.  You can also
request to be put on the SciAn mailing list, which will keep you informed
of updates.

SciAn is normally distributed via anonymous ftp from ftp.scri.fsu.edu.  If
you do not have access to anonymous ftp, send us mail, and we'll try to
figure out some other way to get you the program.  It is much easier to
get the program through ftp, however, and it's certainly easier to get
updates that way.

The SciAn program and documentation are located in the SciAn subdirectory
of the pub directory.  To get into that directory, enter

    cd pub/SciAn

In that directory, you will find a README file (which is this document
)
and several subdirectories.

The release subdirectory contains the release versions of SciAn.  Obtaining
SciAn from this directory is described in section 3.2.
(stuff deleted)
The documentation subdirectory contains documentation for SciAn.  Obtaining
and printing it is described in section 3.3.

In the "release" subdirectory (enter  cd release  to get to the directory)
you will find several files.  They will all have names of the form
scianXXX.tar.Z, where XXX is the version number of SciAn.  For example, the
file scian060.tar.Z contains SciAn version 0.60.

                              PLTORB
-----------------------------------------------------------------------
From: "System Manager, and VAX Gopher" 

You didn't specify which package you're using to obtain the input for

the plotting program, but there is a package PLTORB that is distributed
with GAMESS that may do what you want.  It can be used with GaussianXX
output, providing you can get Gaussian to choke out the data in an ascii
format.  GAMESS will punch an input deck for it.  The program only does
Contour plots, not 3d.

I've read the code in PSI/88, and while I haven't taken action on it yet
(I too am a grad student, and have a minimal amount of time to spend on
side projects at this point), the code seems easy to extend to arbitrary
bases.  The simplest action would be to add code for the specific basis
sets you're using.

Finally, QCPE has some older programs that may be modifiable, in the sense
that if you write a new graphics interface to them, the core plotting
routines are already present.

						-fred

                           MOPLOT 2.0
-----------------------------------------------------------------------
Message 1:
From: DLICHTEN ( ( at ) ) CCIT.ARIZONA.EDU

	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

                                unnamed
--------------------------------------------------------------------------
From: "Terry R. Coley" 

I have something that will do this.  It runs on a Silicon graphics
and creates output suitable for viewing in AVS.  It is currently
difficult to install and maintain, however.  I am in the process of
cleaning it up.  In a few months I will make it freely available.
Check with me after a few months if you are still interested and
I'll give you a status update.
        - Terry                            | Parallelograms
terry $#at#$ wag.caltech.edu 818-395-2723         | PO Box AA
Caltech, M/S 139-74                        | Pasadena, CA  91102
Pasadena, CA  91125                        | 818-577-5515 Voice/FAX

^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

In addition, I received a couple of requests. If I have omitted anyboby,
then please e-mail and I will add your suggestions to this file and
repost in a few weeks.

At this point I would like to thank everybody who responded. I am in
the process  of obtaining some of the software. I will share with
anybody my experiences with the application of the software to problems
in the 'real' world, via private e-mail. If enough are interested, I may
present a critical review of software if the respective authors allow
this. (Provided I have time, of course)

-Cory Pye


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