charged system with CP2K

[Axel]

hello,

On Oct 17, 12:37 pm, "S. Ling" <lsl.m... at googlemail.com> 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

wouldn't that constitute an excited state?

do you know a code that _can_ do this kind of thing?

> 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

you cannot. this is for BSSE calculations. please pick up a text book
on quantum chemistry and update your understanding of the methods you
want to apply.

> 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?

it would be obvious, if you knew what you do in a BSSE calculation.

cheers,
    axel.

>
> 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