[Wien] Inclusion f-states for La atom reg.
yedu kondalu
nykondalu at gmail.com
Thu Nov 22 11:51:00 CET 2012
Dear all,
I am working on La based compounds. I want to investigate the properties of
these compounds with and without inclusion of f-states for La atom.
I made the the following changes in the case.inst file to include f-states
for La-atom.
La
Xe *3*
*4, 3,0.0 N
4, 3,0.0 N *
5, 2,1.0 N
5, 2,0.0 N
6,-1,1.0 N
6,-1,1.0 N
I want to confirm myself , it is correct or not ? Can some one help me in
this regard.
Thanks in advance
Regards
Yedukondalu
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