[Avogadro-Discuss] MO's for open-shell molecules

[Ricardo M. <rb...@ch...>]

I've just started using Avogadro to display molecular orbitals for 
transition metal-containing radicals. It's a very powerful and versatile 
program.

I'm reading a Gaussian .fchk file and I'm puzzled by the MO display 
results. First off, it lists MOs, but doesn't allow me to select alpha 
vs beta (this is an unrestricted calculation, so the alphas and betas 
are different). Second, the MOs displayed don't look right - they don't 
retain the symmetry of the molecule.  Is it possible that Avogadro is 
adding the alpha and beta orbitals?  Let me know if you want .fchk files 
or copies of the graphics.

Thanks,

Rick