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 ------------------------------------------------------------------------------ Monitor 25 network devices or servers for free with OpManager! OpManager is web-based network management software that monitors network devices and physical & virtual servers, alerts via email & sms for fault. Monitor 25 devices for free with no restriction. Download now http://ad.doubleclick.net/ddm/clk/292181274;119417398;o _______________________________________________ Avogadro-Discuss mailing list Avogadro-Discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/avogadro-discuss
