I have been using ORCA to calculate orbitals, and using Avogadro 1.2.0 to visualize the orbitals.
Some times the Avogadro is not able to display the orbitals. So I lookes at the output file and I noticed that in each structure optimisation we have two times the energy and orbitals printed out in the file (I assume: the not optimized first and optimized later). When opening the output file in avogadro, the not optimices structure shows. But the energies wich are assinged to the HOMO and LUMO etc. are coresonding to the later print out. Now I was wondering whether the orbitals corespond to the optimized or not optimized structure. Is there a easy way to check this?
Thank you for the fast answer, I was able to read in the ouput file from orca 5. But now I do not see the option to display the Orbitals, the option analysic/create surface/ does somehow not show any orbitals. Thank you
Thanks. yes there is but when I will press calculate avogadro is doing something, but it does not show me any orbitals. I will try later again, maybe I need to zoom out engough, but I thought I did. If it worked, I will let you know asap.