On Sat, Jun 20, 2015 at 10:38 AM, Jose A Gamez joseantonio.ga...@uam.es wrote:
Hi everybody,
I have a organometallic complex whose wave function I’ve calculated with G09
(UDFT, as it’s a quintet, TPSSh/def2-SVP). I open Gaussian's formatted
checkpoint with Avogadro to draw the orbitals.
First thing. According to Avogadro, the HOMO is orbital no. 182, but it is
indeed orbital 184. Is the HOMO simply assigned as number of electrons/2?
It is at present.
Second thing. Just alpha orbitals are showed. Is it possible to visualise
beta orbitals as well?
It is not, although that is something being added in Avogadro 2.
Previously we only really handled closed shell, and should have
possibly been stricter on warning about other files.
Marcus
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