[CP2K-user] [CP2K:17923] How to write both deuterium and hydrogen to input of Cp2k?

[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:

> 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) <gaussi... 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>:
>>
>> 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
>> +49/(0)5251/60-5726 <+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... at upb.de
> +49/(0)5251/60-5726 <+49%205251%20605726>
>
>

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