[CP2K-user] [CP2K:14298] output partial charge of water using CP2K6.1

[Manjusha Chugh]

Hello Liyi,

In general, cp2k output prints Mulliken and Hirshfeld population analysis
based partial charges. There are other schemes as well, for example : DDEC
and RESP. The following link can also be useful to you:
https://lists.cp2k.org/archives/cp2k-user/2016-June/007839.html

Regards
Manjusha Chugh, PhD
University of Paderborn
Germany


On Thu, Nov 26, 2020 at 9:02 AM ba... at gmail.com <baili... at gmail.com>
wrote:

> Dear all Users,
>
> I am simulating the system of solid/water/vacuum using Cp2k6.1.
> May I know how to output the partial charge of water molecules if anyone
> knows?
> Thank you very much for your kind information in advance.
>
> Best Wishes
>
> Liyi
>
> --
> 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 cp... at googlegroups.com.
> To view this discussion on the web visit
> https://groups.google.com/d/msgid/cp2k/182a9775-af07-448f-8930-00e13e9e67d8n%40googlegroups.com
> <https://groups.google.com/d/msgid/cp2k/182a9775-af07-448f-8930-00e13e9e67d8n%40googlegroups.com?utm_medium=email&utm_source=footer>
> .
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20201126/1f3ce2c0/attachment.htm>