[CP2K:6104] Re: Is it possible to set charge on a specific atom in a system?

[Florian Schiffmann]

With the BS section in the KIND section where you specify the Basis set, 
you have total control of the elecron configuration in the initial guess. 
However, I expect the SCF will find back the delocalized solution. Most of 
the time this stragtegy  is only meaningful in combination with open shell 
calculations, where you can have symmetry breaking. 
Using this keyword you will have to have a look here
http://manual.cp2k.org/cp2k-2_3-branch/CP2K_INPUT/FORCE_EVAL/SUBSYS/KIND/BS.html
and then start to modify the electron configuration from what you have in 
your pseudo

Flo
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