rcsfinteract "Different order of Peel orbitals"

[mkkarlsen]

Hi, I'm currently learning GRASP. Doing a project on HFS in Pb 207.

The 1st virtual layer consists of the 7sp6d5fg orbitals. I can allow for substitutions to 7sp6d, but when I open the 5f orbital I get the following error when running rcsfinteract:

Error in input !!! Different order of Peel orbitals ERROR STOP in files rcsfmr.inp and rcsf.inp

The peel subshells in the rcsfgenerate files look like this:

rcsfmr.inp: 3d- 3d 4s 4p- 4p 4d- 4d 4f- 4f 5s 5p- 5p 5d- 5d 6s 6p- 6p

rcsf.inp (works): 3d- 3d 4s 4p- 4p 4d- 4d 4f- 4f 5s 5p- 5p 5d- 5d 6s 6p- 6p 6d- 6d 7s 7p- 7p

rcsf.inp (fails): 3d- 3d 4s 4p- 4p 4d- 4d 4f- 4f 5s 5p- 5p 5d- 5d 5f- 5f 6s 6p- 6p 6d- 6d 7s 7p- 7p

Presumable rcsfinteract fails because 5f- 5f are listed before 6s 6p- 6p. What should I do to get around this?

Thanks, Martin

[jongrumer]

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

[mkkarlsen]

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