Molcas Forum

chipmunk

Member

Registered: 2015-11-12

Posts: 23

Assign orbitals to irreps of higher point groups SUPSYM

Dear Molcas Users and Developers,

I am working with molecules which have high symmetries (non-Abelian groups like C3V and C4v). One way to treat such symmetries is to group orbitals of the same irreps into a subgroup. The thing is it is hard to know which orbitals should be grouped in the same subgroup for a specific molecule with its symmetry (C3v or C4v). I found something from Molcas billboard "We are working on a way to automatically try to assign orbitals to irreps of higher point groups". So is this function available? Is there a way to know which orbitals belonging to a specific irrep in cases of high symmetries?

Thank you very much.

Nahn

Last edited by chipmunk (2016-12-20 16:53:41)