charged system with CP2K

[S. Ling]

On 10月17日, 下午5时52分, Laino Teodoro <teodor... at gmail.com> wrote:
> BSSE stands for BASIS SET SUPERPOSITION ERROR.
> Having clarified that.. can you tell me why are you looking into the  
> BSSE section

Thanks. I know what BSSE stands for. The only keyword I found in the
manual of CP2K which might be useful for my purpose is
"CONFIGURATION", and this keyword is under the route of BSSE, that's
why I look into this section. My system is a big biomolecular system
and it has two molecules/fragments, so I think it makes sense if we
take the BSSE into account, but since it is such a big system, I think
it would also be excusable that if we exclude the BSSE from our
calculations.

> 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.htmlhttp://cp2k.berlios.de/manual/CP2K_INPUT/FORCE_EVAL/DFT/QS/
> MULLIKEN_RESTRAINT.htmlhttp://cp2k.berlios.de/manual/CP2K_INPUT/FORCE_EVAL/DFT/QS/
> BECKE_CONSTRAINT.html
>

Thanks. I will have a look at these sections.

> 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
>

Thank you very much for your reply. It helps me a lot.

Jon


> 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- 隐藏被引用文字 -
>
> - 显示引用的文字 -