rcsfinteract "Different order of Peel orbitals" about grasp HOT 2 OPEN

Dear Martin,

Great to hear that you are learning GRASP, and welcome to the community!

Alright, so what you need to do in order to use rcsfinteract like that, is to run rcsfgenerate with user specified orbital coupling ordering (option "u") and provide the file clist.ref:

3d-
3d
...
6s
6p-
6p
7s
7p-
7p
5f-
5f

to ensure that the spectroscopic orbitals (3d-6p) are coupled before the virtual ones. This should give matched peel sheel ordering in rcsfinteract.

I think (please test it) that it is enough to give just the spectroscopic orbitals in clist.ref, so that you don't have to update it for every new layer...

3d-
3d
...
6s
6p-
6p

This is a bit messy indeed, I'm sure we'll make this process a bit smoother down the line - let us/me know if you find a simpler solution.

Cheers,
Jon

from grasp.

Hi,

Thanks for reply. This worked with only the spectroscopic orbitals listed. Only one must use the non-relativistic notation.

I see now that this was explained in the manual aswell.

Martin

from grasp.