[CP2K-user] [CP2K:21435] Re: PM6-FM for D2O

[Frederick Stein]

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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