[CP2K-user] [CP2K:16623] Re: Point charges to simulate an electric field?

[Бранислав Миловановић]

Thanks, just want to check if this is right way to do this:
I defined atoms labeled *X* in the coord file and then I added this section 
into the SUBSYS:

    &KIND X
      ELEMENT H
      GHOST .TRUE.
      BASIS_SET NONE
      POTENTIAL GTH-PBE-q1
      CORE_CORRECTION 0.12   # 3/25
    &END KIND

Is this the right way to divide for example 3*e* charge over 25 fake 
hydrogen atoms?

Branislav

On Monday, February 21, 2022 at 4:31:49 PM UTC+1 mattwa... at gmail.com wrote:

> Multiple options - most directly:
>
> https://manual.cp2k.org/cp2k-9_1-branch/CP2K_INPUT/FORCE_EVAL/SUBSYS/KIND.html#list_CORE_CORRECTION
> lets you change the core charge on a pseudopotential. If you make a fake 
> hydrogen and adjust charge appropriately you'd get close to what you were 
> after (won't be a point charge but gaussian smeared charge).
>
> There are other routines that could load an external potential on a grid 
> or make use of the QM/MM code in some form.
> Matt
>
>
> On Monday, 21 February 2022 at 15:24:34 UTC dr.bra... at gmail.com wrote:
>
>> Dear cp2k users,
>>
>> Is it possible to introduce ghost atoms with no basis set and with finite 
>> non-integer point charge in AIMD calculations? Something like MM point 
>> charges.
>>
>> I want to try to simulate behaviour of some small molecules in the 
>> electric field which originates from a particular sequence of the point 
>> charges.
>>
>> Thanks
>> Branislav
>>
>

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