[CP2K-user] [CP2K:18175] CP2K BUCKMORSE

elephant gogogo! qumingzizhemenan at gmail.com
Mon Dec 12 09:38:55 UTC 2022

Dear CP2K users,

*Question 1:*
recently, I have found such potential in the literature:

[image: 1001670510231_.pic.jpg]
It's very similar to the BUCKMORSE potential in the cp2k. But the term in 
the red circle is a little different,[image: 1021670837699_.pic.jpg]
This term is dipole induced dipole dispersion potential based on the van 
der Waals interactions. So how could I deal with it?

*Question 2:*
I have use the GENPOT to write it by myself, but it also shows a mistake, 
please find it in the attachment.

*Question 3:*
How could I set such unit mol^1/2, in the cp2k, it shows it must be a 

Thank you very much!
Best Regards

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