[DFTB-Plus-User] detailed.out file

[Reinaldo Pis Diez]

	Hi Axel,

		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.
		Regards,

						Reinaldo

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
>