[CP2K-user] [CP2K:17916] How to write both deuterium and hydrogen to input of Cp2k?

[Thomas Kühne]

This just a an identifier, i.e. you can easily call them KIND H and KIND D 
and duplicate the entries for hydrogen in the basis set and potential files 
for deuterium. 

Best regards, 
Thomas Kühne

> Am 21.10.2022 um 13:05 schrieb Theoretical Molecular Modeling (Cp2k, Gaussian09, Olex2) <gaussianbilgi at gmail.com>:
> 
> Hello ;
> 
> Since deuterium and hydrogen have different masses but have the same symbols, can you help with how to write them in the input?
> .
> .
>    
> &KIND H (hydrogen)
>       BASIS_SET DZVP-MOLOPT-SR-GTH
>       MASS 1
>       POTENTIAL GTH-BLYP-q1
>     &END KIND
> &KIND H (deuterium)??????
>       MASS 2.0141
>       BASIS_SET DZVP-MOLOPT-SR-GTH
>       POTENTIAL GTH-BLYP-q4
>     &END KIND
> .
> .
> .
> .
> Best Regards
> 
> 
> -- 
> 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 <mailto:cp2k+unsubscribe at googlegroups.com>.
> To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/2a0c97ce-3304-4fc0-a9dc-e820521be583n%40googlegroups.com <https://groups.google.com/d/msgid/cp2k/2a0c97ce-3304-4fc0-a9dc-e820521be583n%40googlegroups.com?utm_medium=email&utm_source=footer>.



==============================
Thomas D. Kühne
Dynamics of Condensed Matter
Chair of Theoretical Chemistry
University of Paderborn
Warburger Str. 100
D-33098 Paderborn
Germany
thomas.kuehne at upb.de
+49/(0)5251/60-5726

-- 
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/D4EF1BCC-B397-4212-8516-EA7D0A0E8EDA%40gmail.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20221021/2db1c0c8/attachment-0001.htm>