[Wien] A question about case.inc

[Fecher, Gerhard]

I would occupy the state with j=3/2 rather than the one with j=5/2 because it has the lower energy, isn't it ?

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."

====================================
Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden
________________________________________
Von: Wien [wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von Wien2k User [wien2k.user at gmail.com]
Gesendet: Freitag, 24. März 2017 03:16
An: wien at zeus.theochem.tuwien.ac.at
Betreff: [Wien] A question about case.inc

Dear wien2k users;

I want to estimate Ueff for the Mn atom (3d5) using the method described by Georg K. H. Madsen and Pavel Novak
For E3d (+ 1 / 2e) (I have no problem) and configuration is;
Up                       Dn
.....                       ........
3, 2, 4                   3, 2, 4
3, -3, 2                  3, -3, 1

But for E3d (- 1 / 2e); Do I have to set the following configuration?
Up                        Dn
.....                        ........
3, 2, 4                     3, 2, 3
3, -3, 2                    3, -3, 0
Or;

Up                           Dn
.....                           ........
3, 2, 4                       3, 2, 2
3, -3, 2                      3, -3, 1
Which is right?