[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 
integer.

Thank you very much!
Best Regards
Y

-- 
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/1454b0fc-13e9-4ed7-a6b3-6db997aa7359n%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20221212/3d6e834c/attachment-0001.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: 1001670510231_.pic.jpg
Type: image/png
Size: 78068 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20221212/3d6e834c/attachment-0002.png>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: 1021670837699_.pic.jpg
Type: image/png
Size: 41108 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20221212/3d6e834c/attachment-0003.png>


More information about the CP2K-user mailing list