charged system with CP2K

[S. Ling]

On 10月17日, 下午7时52分, Axel <akoh... at gmail.com> wrote:
> 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?

Yes, it might constitute an excited state. I just want to learn what
will happen if we put the excess electron on the LUMO+1 orbital rather
than the LUMO orbital. Will this anionic state be bound or unbound for
this case? If the excess electron could occupy the LUMO+1 orbital,
then what will heppen next? These are what I want to know.

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

Yes. GAUSSIAN can do such kind of thing for molecular systems. If you
are interested, I can tell you how to do it.

> > 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.

Thanks. I will definitely have a look at my text book. I know what
BSSE could do, but I just didn't find any other keywords in the manual
which might be helpful for the task I want to do, then I look into
this section. I have just explained my understanding in the above
reply. Maybe I am still confused and I shouldn't put these two
different things together. Anyway, I will consider other possible
choices.

> > 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.

Thanks. I have never performed BSSE calculations before. I just got a
general idea of what BSSE could do. I will have a look at by myself.

> cheers,
>     axel.

Thank you very much for your reply.

Jon

>
>
>
>
> > 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 -