[CP2K-user] [CP2K:21438] Re: PM6-FM for D2O

[alberto santonocito]

Hi Frederick,
thank you a lot,
Alberto

Il giorno lunedì 5 maggio 2025 alle 18:49:21 UTC+2 Frederick Stein ha 
scritto:

> Hi Alberto,
> The &KIND sections have keywords termed ELEMENT and MASS for the 
> specification of element and mass.
> HTH,
> Frederick
>
> alberto santonocito schrieb am Montag, 5. Mai 2025 um 18:29:06 UTC+2:
>
>> Hi CP2K users,
>>
>> I am trying to simulate D₂O using the PM6-FM method in CP2K. 
>> However I do not know how to define the mass of D since there is no &KIND 
>> section for this method, where you can define the mass of H as 2.0135 amu.
>>
>> Is there a way to specify the mass of the deuterium isotope when using 
>> PM6-FM or a semi-empirical method? 
>>
>> Thanks in advance
>>
>> Alberto
>>
>

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