[CP2K-user] [CP2K:19766] Re: Charge localized optimization

[Marcella Iannuzzi]

Hi

For running with constraints on atomic charges please refer to this tutorial
https://manual.cp2k.org/trunk/methods/dft/constrained.html

Regards
Marcella

On Saturday, January 13, 2024 at 6:35:50 AM UTC+1 jalam... at gmail.com wrote:

> Hi All,
>
> I have a molecule (C5H5N+O-), in benzene ring carbon is substituted with 
> Nitrogen and then the Nitrogen is bonded Oxygen atom. Here, Nitrogen should 
> have +1 and Oxygen should have -1 charge. Can I optimize the molecule in 
> this manner. Kindly help me how to do this kind of charge localized 
> optimization.
>
> Thanks a lot.
>

-- 
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/0843aea6-7dbd-4968-a9e0-ee95c71340dan%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20240117/72e67966/attachment.htm>