[CP2K-user] [CP2K:16642] Re: Point charges to simulate an electric field?

[Бранислав Миловановић]

Additionally, should I in such cases change total charge od the system?

On Wednesday, February 23, 2022 at 2:09:59 PM UTC+1 Бранислав Миловановић 
wrote:

> 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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