Hi again?
Just a quick question. Is it possible to draw MO directly from a Gaussian
output by using any keywords or do I need the checkpoint file? I’ve tried with
keywords recognised by other programs (gfprint, gfinput, pop=full, …) but
nothing works but the checkpoint.
By the way, is there any kind of documentation to use Avogadro with quantum
chemical packages different from GAMESS? I couldn’t find any on the net.
Thank you all for your help
Jose
keywords recognised by other programs (gfprint, gfinput, pop=full, …) but
nothing works but the checkpoint.
We haven’t implemented anything other than the fchk file, because that was really easy. If you’d like to forward some example files using other options, I’d be glad to take a crack in the next week or two. I’ve been working on reading GAMESS orbitals, so Gaussian shouldn’t be too different.
By the way, is there any kind of documentation to use Avogadro with quantum
chemical packages different from GAMESS? I couldn’t find any on the net.
Well, Q-Chem ran a series of workshops using Avogadro and their QUI program. For example:
http://q-chem.com/ws_tutorial.html
What kinds of documentation do you want? And what programs? 
Specifics would be very helpful here.
Thanks very much,
-Geoff
If you’d like to forward some example files using other
options, I’d be glad to take a crack in the next week or two. I’ve been
working on reading GAMESS orbitals, so Gaussian shouldn’t be too
different.
Yeah, since I saw you have GAMESS support, I wondered if that was the case for
Gaussian. Ok, I’ll forward you two outputs of benzene, obtained with G09 and
G03 (there’ve been little changes in the format with the new version, so I
could worth a try)
What kinds of documentation do you want? And what programs?
would be very helpful here.
Well, to tell the truth, I didn’t mean any very detailed documentation. For
instance, when you used other visualisation programs (molekel, gabedit,
molden) you are told to use certain keywords to visualise different things
(gfprint, pop=full in Gaussian, use of molden files for TURBOMOLE, MOLPRO or
MOLCAS, …) and I just missed something similar for Avogadro. Also what can
be read from each format would be desirable (for instance, I saw that from
.molden Avogadro can read vibrations but not MOs). Do you have ADF support? At
least for me, as a new user, it would be quite helpful in the beginning. Maybe
a comment in the FAQ section?
Thanks a lot for your help
Cheers,
Jose A. Gamez
C-13 Departamento de Quimica
Universidad Autonoma de Madrid
28049 Cantoblanco (Madrid) SPAIN
Telf: +34 91 497 3854
Fax: +34 91 497 5238