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 ------------------------------------------------------------------------------ _______________________________________________ Avogadro-Discuss mailing list Avogadro-Discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/avogadro-discuss
