[CP2K-user] [CP2K:17918] How to write both deuterium and hydrogen to input of Cp2k?

[Theoretical Molecular Modeling (Cp2k, Gaussian09, Olex2)]

Thank you for help. So, how do we assign groups of atoms that are deuterium 
different from hydrogen atoms?

21 Ekim 2022 Cuma tarihinde saat 14:11:12 UTC+3 itibarıyla tkuehne şunları 
yazdı:

> 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) <gaussi... 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
>
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>
>
> ==============================
> Thomas D. Kühne
> Dynamics of Condensed Matter
> Chair of Theoretical Chemistry
> University of Paderborn
> Warburger Str. 100
> D-33098 Paderborn
> Germany
> thomas... at upb.de
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