Subject: Summary: MO contour plots

From: "Dale A. Braden" <[email-masked]>
Date: Tue, 6 Jul 1999 11:13:05 -0700 (PDT)

Dear CCL,

This is the summary of responses to my question about programs which can
plot MO contours using a Gaussian .cub or .fchk file.  Thank you to all
who responded.

In short, there aren't any such programs yet.  This is amazing, given the
importance of simple, black and white printouts suitable for publication. 
This functionality will likely be included in future versions of some
programs, but apparently isn't available just yet.  One must at the very
least write code of some kind to take a slice through the cube data.  (If
someone has such a routine already written, perhaps it could be made
available in the CCL software archives?)  If one runs a Gaussian job with
the appropriate keywords to begin with, then Gopenmol can use the
information in the .log file to plot black and white contours.

Best wishes to all,

Dale Braden
Department of Chemistry
University of Oregon
Eugene, OR 97403-1253
[email-masked]