[Wien] A question about case.inc
Wien2k User
wien2k.user at gmail.com
Fri Mar 24 03:16:10 CET 2017
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?
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