[CP2K-user] [CP2K:21434] PM6-FM for D2O
alberto santonocito
alberto93.santonocito at gmail.com
Mon May 5 16:29:06 UTC 2025
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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