[CP2K:1449] charged system with CP2K

[Laino Teodoro]

BSSE stands for BASIS SET SUPERPOSITION ERROR.
Having clarified that.. can you tell me why are you looking into the  
BSSE section
if what you want to do has nothing to do (at least at this stage)  
with the BSSE?

The only way I know to do something similar to what you want to do is  
to restraint/constraint
the charge on few atoms:
http://cp2k.berlios.de/manual/CP2K_INPUT/FORCE_EVAL/DFT/QS/ 
DDAPC_RESTRAINT.html
http://cp2k.berlios.de/manual/CP2K_INPUT/FORCE_EVAL/DFT/QS/ 
MULLIKEN_RESTRAINT.html
http://cp2k.berlios.de/manual/CP2K_INPUT/FORCE_EVAL/DFT/QS/ 
BECKE_CONSTRAINT.html

you may also want to have a look at the regtests using those sections  
(to have an idea of the working template).
Hope this helps,
Teo

On 17 Oct 2008, at 18:37, S. Ling wrote:

>
> Hello all,
>
> I have a charged system with two fragments, and I want to put the
> excess charge on one fragment rather than the whole system (e.g. put
> the excess charge on LUMO+1 orbital of the original neutral system
> rather than put it on the default LUMO orbital of the original neutral
> system. Is it possible to do this in CP2K? I checked the manual of
> CP2K, it seems it might be possible to set the charge for one fragment
> of the system with the CONFIGURATION keyword under the route of
> __ROOT__%FORCE_EVAL%BSSE. Could any one tell me how to do this for my
> case (suppose I have two fragments in my system)? There is a similar
> example in the tests which are included in the original source code
> package of CP2K (../cp2k/tests/QS/regtest-gpw-3/OH-H2O-bsse.inp), the
> inputs are as following, could any one how to understand the
> "CONFIGURATION" part?
>
> Thank you very much!
>
> Jon
>
> ********************************************************************** 
> *************************************
>  &BSSE
>    &FRAGMENT
>      LIST 1 3
>    &END FRAGMENT
>    &FRAGMENT
>      LIST 2 4 5
>    &END FRAGMENT
>    &CONFIGURATION
>      GLB_CONF 1 0
>      SUB_CONF 1 0
>      CHARGE 0
>      MULTIPLICITY 2
>    &END
>    &CONFIGURATION
>      GLB_CONF 1 1
>      SUB_CONF 1 0
>      CHARGE 0
>      MULTIPLICITY 2
>    &END
>    &CONFIGURATION
>      GLB_CONF 1 1
>      SUB_CONF 0 1
>      CHARGE 0
>      MULTIPLICITY 0
>    &END
>    &CONFIGURATION
>      GLB_CONF 1 1
>      SUB_CONF 1 1
>      CHARGE 0
>      MULTIPLICITY 2
>    &END
>  &END BSSE
>
>
> >