[CP2K-user] [CP2K:18177] CP2K BUCKMORSE

elephant gogogo! qumingzizhemenan at gmail.com
Mon Dec 12 12:00:23 UTC 2022

```Thank you Matthias, but in the literature, it shows also double c, so I
just calculate each c1*c2 and set it as c, is ist correct?

Krack Matthias <matthias.krack at psi.ch> 于2022年12月12日周一 11:11写道：

> Hi
>
>
>
> Q1: That’s most likely a typo in the paper, i.e. the exponent in the
> denominator is missing.
>
> Q2: No need to do so, if my reply to Q1 is right.
>
> Q3: Usually, FF summands have a “mol” unit with integer exponents. Most
> likely, you have a product of two atomic parameters in a term which causes
> a mol^(1/2) unit for that parameter.
>
>
>
> HTH
>
>
>
> Matthias
>
>
>
> elephant gogogo! <qumingzizhemenan at gmail.com>
> *Date: *Monday, 12 December 2022 at 10:41
> *To: *cp2k <cp2k at googlegroups.com>
> *Subject: *[CP2K:18175] CP2K BUCKMORSE
>
> Dear CP2K users,
>
>
>
> *Question 1:*
>
> recently, I have found such potential in the literature:
>
>
>
> It's very similar to the BUCKMORSE potential in the cp2k. But the term in
> the red circle is a little different,
>
> 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
>
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