[ghemical-devel] GUI for GAMESS

[Michael Banck]

(Oops, I wanted to send off this mail way earlier, it got lost in my
outbox apparently. Sorry if I sent this off twice now)

On Fri, Aug 20, 2004 at 03:23:34PM -0500, Jan H. Jensen wrote:
> The University of Iowa Quantum chemistry group has made several
> improvements to the Ghemical program
> http://www.uku.fi/~thassine/ghemical/, many of which may be of
> particular interest to the users of the quantum chemistry program
> GAMESS.

Great!

> Ghemical can extract the geometry from GAMESS output files, 

This functionality is provided by the openbabel library, which has since
been decoupled from ghemical and is maintained at openbabel.sf.net.

I saw you mostly changed the GAMESS output filter to not write the
header, right? Perhaps we should provide for things like this in
OpenBabel, like WriteHeader(), WriteData(), WriteFooter().

> but cannot yet display plots of MOs, density, or vibrational modes.

In my opinion, this type of data should be read and stored by openbabel
as well and from there propagated to ghemical. Or perhaps, ghemical
should provide a library which derives from the core OpenBabel
libraries. It all depends whether this functionality would be valuable
for other projects as well. In any case, did you proceed with your work
on this?

> We hope to add these capabilities in future releases.  

We will be very interested in this.


Michael