[CP2K-user] [CP2K:17916] How to write both deuterium and hydrogen to input of Cp2k?

Theoretical Molecular Modeling (Cp2k, Gaussian09, Olex2) gaussianbilgi at gmail.com
Fri Oct 21 11:05:10 UTC 2022



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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