How to write both deuterium and hydrogen to input of Cp2k?

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

Hello ;

Since deuterium and hydrogen have different masses but have the same symbols, can you help with how to write them in the input?
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&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
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Best Regards

[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

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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...@upb.de

+49/(0)5251/60-5726

[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:

[Thomas Kühne]

You can use the same basis set and potentials as for hydrogen. 

Obviously, you have to rename the deuterium atoms in the 

COORD section as well. 

Best regards, 

Thomas Kühne

To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/e4ea03f9-b1b9-43ea-8ebf-9506ad6da622n%40googlegroups.com.

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

Dear  tkuehne;

Thank you very much for your help and interesting

21 Ekim 2022 Cuma tarihinde saat 18:49:44 UTC+3 itibarıyla tkuehne şunları yazdı: