[CP2K-user] [CP2K:16618] Re: Point charges to simulate an electric field?

[Matt Watkins]

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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