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From: CHERGR@lure.latrobe.edu.au
Newsgroups: comp.graphics.visualization
Subject: Gaussian 88 electron density plots
Message-ID: <5164@lure.latrobe.edu.au>
Date: 18 Mar 91 17:32:48 GMT
Article-I.D.: lure.5164
Organization: VAX Cluster, Computer Centre, La Trobe University
Lines: 18

I'm looking for a program to plot the electron density
of a molecule from the output of the Gaussian 88 ab initio
molecular orbital program. 

Doing contours or a wireframe plot from XY data is easy
enough. It is slightly harder to convert the basis set
and MO coefficients into XY data. The hard part is
getting the data in the first place. The way our
installation is set up it makes sense to do this
by reading the checkpoint file. This means the internal
format of the file has to be deciphered. 

Hence it looks like a lot of work so I would be very pleased
if someone could supply an automated procedure for doing this.
I prefer to treat these things as black boxes if possible
as I am mainly an experimentalist (read overpaid electronics tech).

Thanks in advance. Dr Richard Rothwell