Posted by Haibei HUANG on November 12, 2015 at 23:47:58:
In Reply to: Re: Question of SUPSym example posted by Ignacio Fdez. Galván on November 12, 2015 at 09:46:28:
: : In the examples of Molcas chapter 10.1 Computing high symmetry molecules, SUPSym keyword is only applied to some of orbitals in the molecules. As far as I know, shouldn't it classify all orbitals (occupied and unoccupied) into different groups according to their symmetries?
: The SUPSym keyword specifies *additional* symmetry subgroups. Orbitals not listed in the keyword are assumed to belong to subgroup 0 (within the corresponding symmetry group), so in practice it's classifying all orbitals.
Yes, you're right. But we can't assign all orbitals to their corresponding irreps sometimes. So I guess we just have to leave them into subgroup 0 (within the corresponding symmetry group), and the orbital mixing within subgroup 0 is inevitable even though some of them, in reality, belong to different irreps. That may cause weired results and I don't like it.
Thanks for your reply!
Post a Followup