Orbital engine

-----Original Message-----
From: Tim [mailto:timmcilveen@talktalk.net]
Sent: Thu 07/10/2010 23:42
To: avogadro-discuss@lists.sourceforge.net
Subject: [Avogadro-Discuss] orbital engine

Hi,
Can you tell me how to start the orbital engine in Avogadro? I have
drawn a benzene ring and optimized the geometry. I now want to view the
orbitals, but the tool settings does not seem to have an orbital
options. I did see orbitals being generated from the tool settings menu
in the demo of (an earlier?) Avogadro on Showmedo.com. Is the orbital
engine still present?

The orbitals won’t have been generated just by running an optimisation, you’ll need to calculate them with a QM code such as Gaussian, GAMESS (US & UK), Molpro, Mopac or Molden - I think those are the currently supported codes.

If you want to play around with the orbital engine, then there are a few files in the avogadro/testfiles directoryu that have orbital information in them, such as:

methane-gaussian.fchk
benzene.mold

Hope that helps.

Jens


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On Oct 8, 2010, at 6:28 AM, jens.thomas@stfc.ac.uk jens.thomas@stfc.ac.uk wrote:

If you want to play around with the orbital engine, then there are a few files in the avogadro/testfiles directoryu that have orbital information in them, such as:

And there’s been some discussions about an open quantum chemical database where you could download such files (with pre-computed orbitals) online. If you have particular compounds you’d like to see, please let us know.

Best regards,
-Geoff