[DFTB-Plus-User] detailed.out file
Reinaldo Pis Diez
reinaldo.pisdiez at gmail.com
Fri Jan 23 13:18:59 CET 2009
The nickel atom is described by a valence set 3d^8 (or 9) 4s^2 (or 1)
plus an empty 4p subshell. This is the usual "minimal basis" for
transition metals in semiempirical methods. Thus, you have a "final"
nickel atom with a 3d^(8.46) 4s^(0.43) 4p^(0.38) electronic configuration.
Hope this helps.
Axel Maeyens escribió:
> 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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