Re: [Jmol-users] Gaussian03 GUI

[Egon W. <eg...@sc...>]

On Friday 02 January 2004 14:19, Gl=EAnisson de Oliveira wrote:
> I am interested in having a graphical front end to run Gaussian 03 on an
> Apple G5.  I need to give access to several students at the same time, and
> I am hoping to have a user friendly GUI, that students can access via an X
> terminal window.  Also, I am hoping they can check on calculations, such =
as
> geometry optimizations, while they are still in progress. Does Jmol provi=
de
> these features?

Dear G. de Oliveira,

I have not tried to load partly completed calculations, but that might be=20
possible... Have not tried it. Jmol sofar offers this:

=2D reading of Gaussian03 files, including geometry optimization trajectori=
es
  and IR calculations
=2D display of structures and animations of the optimization trajectories
  and animation of the IR vibrations

So, what it does *not* yet do is:

=2D setup simple optimizations
=2D follow the progress of such calculations

But, that should not be that difficult. Jmol recently was extended by a plu=
gin=20
mechanism, and I have been thinking about a Gaussian plugin. CDK, the libra=
ry=20
on which Jmol is based, already has a file writer, and Jmol 9 will be able =
to=20
write Guassian98 input files (don't have access to G03, so have not checked=
=20
wether those input files work on G03 too...)...

Such a plugin, would offer a simple GUI for setting up a simple Gaussian=20
calculation... And adding a bit of feedback on the progress of the=20
calculation should not be that hard...

So the bottom question is, when will this plugin be written... I'm afraid I=
 am=20
too busy myself to do this is the next few weeks, but I can offer all my=20
support to anyone who want to start this plugin... It really is not that mu=
ch=20
work... 40 man hours top.

kind regards,

Egon