[CP2K-user] [CP2K:16206] SCCS with DFTB

[Matteo Signorile]

Hi Matthias,

thanks for clarifying.

Best regards
Matteo

Il giorno mercoledì 10 novembre 2021 alle 13:44:48 UTC+1 Matthias Krack ha 
scritto:

> Hi Matteo
>
>  
>
> The SCCS model is not implemented with/for the DFTB method.
>
>  
>
> Matthias
>
>  
>
> *Von:* cp... at googlegroups.com <cp... at googlegroups.com> *Im Auftrag von *Matteo 
> Signorile
> *Gesendet:* Mittwoch, 10. November 2021 10:08
> *An:* cp2k <cp... at googlegroups.com>
> *Betreff:* [CP2K:16203] SCCS with DFTB
>
>  
>
> Hi,
>
> I was attempting to use SCCS (parameters from 
> https://doi.org/10.1063/1.3676407) implicit solvation in my periodic DFTB 
> calculation (the structural model is a zeolite, i.e. a nanoporous silicate).
>
> Everything seems to work fine, apart the solvation energy is 
> systematically 0.
>
> I have tried also on non periodic system (single water molecule in a box) 
> and the result is the same.
>
> I attach the input I'm using, is there something wrong I'm not able to 
> spot?
>
> Thanks in advance fro your help
>
>  
>
> Matteo
>
>  
>
> -- 
> 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+uns... at googlegroups.com.
> To view this discussion on the web visit 
> https://groups.google.com/d/msgid/cp2k/d278ca72-2d8e-4d68-865b-67d5100223b1n%40googlegroups.com 
> <https://groups.google.com/d/msgid/cp2k/d278ca72-2d8e-4d68-865b-67d5100223b1n%40googlegroups.com?utm_medium=email&utm_source=footer>
> .
>

-- 
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/5ee08702-e367-4e8b-833a-3b51ec691caan%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20211110/ee57c632/attachment.htm>