[CP2K-user] [CP2K:17921] How to write both deuterium and hydrogen to input of Cp2k?

[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

> Am 21.10.2022 um 13:59 schrieb Theoretical Molecular Modeling (Cp2k, Gaussian09, Olex2) <gaussianbilgi at gmail.com>:
> 
> 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 <applewebdata://0E71D8D5-8009-4DF5-AE4D-5FC49731CA3A>>:
>> 
> 
>> 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 <applewebdata://0E71D8D5-8009-4DF5-AE4D-5FC49731CA3A>
> +49/(0)5251/60-5726 <tel:+49%205251%20605726>
> 
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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.kuehne at upb.de
+49/(0)5251/60-5726

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