Molcas Forum

rishu

Member

Registered: 2020-10-03

Posts: 25

Supsym and hexs keyword for L-edge spectra

Hi
I want to compute the L-edge spectra of a 3d complex.
I understand that we need to bring the 2p orbitals into the RAS1 using Alter keyword.
But how should I restrict the rotation of these orbitals with the SupSym keyword.
For example, I rotated the three orbitals using
Alter=3
1 151 51
1 150 50
1 149 49
Now how should I use the supsym keyword to restrict the orbital rotation?

Further, I am not sure how to use hexs keyword to allow transition from 2p to valence orbitals to get the different excited states.

It will be really helpful if someone share insights into how to do this?

Best,
Rishu