[DFTB-Plus-User] detailed.out file

[Axel Maeyens]

Dear users,

I have problems interpreting following section of the detailed.out file 
for NiH2 (atom1=Ni, atoms2/3=H).

l-shell populations (spin: 1)
  Atom Sh.    l        Population
      1     1     0       0.42500958
      1     2     1       0.38148676
      1     3     2       8.46182894
      2     1     0       1.36582089
      3     1     0       1.36585382

There are indeed 12 valence electrons in the system (10 from Ni, 2x1 
from H), but this output suggests that some of these are in the 1st and 
2nd shell for nickel!? Probably I'm interpreting the 2nd and 3th column. 
wrongfully. Thanks in advance.

Best wishes,
Axel Maeyens

-- 
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AXEL MAEYENS

Research Group PLASMANT
Department of Chemistry,
University of Antwerp
Universiteitsplein 1,
2610 Antwerp, Belgium

office: B2.32
phone: +32-(0)3-820.23.82
fax: +32-(0)3-820.23.76
mail: axel.maeyens at ua.ac.be
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