Orbital visualisation with Gaussian formatted checkpoint files

General Discussion
1

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?

Second thing. Just alpha orbitals are showed. Is it possible to visualise beta orbitals as well?

Thanks a lot for your help.

Cheers,

Jose

2

On Sat, Jun 20, 2015 at 10:38 AM, Jose A Gamez joseantonio.gamez@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