Generating input file for gamess

Hello,

When I generate an input file for games, why cant I use more than 99 iterations and 99 steps?

Also, after viewing an output file, can Avogadro show me the steps for the geometry optimization?

Thanks,
Anthony

At the moment, this is a limitation in the dialog used for GAMESS
input. I can potentially see the problem with SCF limited to 99
iterations, but 99 geometry optimization steps is quite a lot. Do you
not get convergence in 99 steps?

You also asked about viewing the geometry optimization steps. This is
dependent on the Open Babel import of the GAMESS file. At the moment,
this is possible, but not fully implemented.

Cheers,
-Geoff

You also asked about viewing the geometry optimization steps. This is
dependent on the Open Babel import of the GAMESS file. At the moment,
this is possible, but not fully implemented.

Just to confirm, I presume that when Avogadro open a GAMESS output file of a
geometry optimization, it open the last step of the geometry optimization
and not the lowest energy step?

Thanks,
Anthony

On Jun 15, 2008, at 1:45 PM, Antonio De Crisci wrote:

You also asked about viewing the geometry optimization steps. This
is dependent on the Open Babel import of the GAMESS file. At the
moment, this is possible, but not fully implemented.

Just to confirm, I presume that when Avogadro open a GAMESS output
file of a geometry optimization, it open the last step of the
geometry optimization and not the lowest energy step?

At the moment, yes. That’s a good point – please file a feature
request.

Thanks,
-Geoff