[CP2K-user] [CP2K:16587] Re: BSSE-free interaction energy strange value

[Marcella Iannuzzi]

Dear Jonathan

Have you checked the charge distribution? And the electrostatic potential. 
I would guess that the additional electron is delocalised in the Pd slab.

Regards
Marcella

On Monday, February 14, 2022 at 10:19:32 AM UTC+1 jonathan.... at gmail.com 
wrote:

> At the attention of the CP2K community,
>
> I am doing BSSE calculations and I have obtained a strange value for the 
> interaction. There is a Pd surface and at a very distance an OH^- ion. I 
> suppose that the interaction energy should be near zero, but I obtain a 
> very large value. 
>
> I have controlled my input: to avoid the interactions with the images, I 
> have used xy PBC. In the attachment, you can find input, the XYZ file, and 
> the output? Have I done a mistake?
>
> I am grateful to be part of this community. 
> Best regards,
> Jonathan
>

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