[CP2K-user] [CP2K:16586] BSSE-free interaction energy strange value

[Jonathan Campeggio]

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

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/17d6723f-e57f-4d9d-9910-62bff89d9c17n%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20220214/c2d6e64f/attachment.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: point_20.inp
Type: chemical/x-gamess-input
Size: 2945 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20220214/c2d6e64f/attachment.inp>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: output
Type: application/octet-stream
Size: 127292 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20220214/c2d6e64f/attachment.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: point_20.xyz
Type: chemical/x-xyz
Size: 2090 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20220214/c2d6e64f/attachment.xyz>