[CP2K:1563] Isotopic dilution study

[Laino Teodoro]

Ciao Erick,

sure it is possible. Please, follow this pseudo-input..

&COORD
   D  x y z
   D  x y z
   O  x y z
   H x y z
   H x y z
   O x y z
&END

&KIND H
    BASIS_SET ..
    POTENTIAL ..
&END

&KIND D
    BASIS_SET ..
    POTENTIAL ..
    MASS 2.0
&END

...etc..

ciao,
Teo

On 21 Nov 2008, at 23:46, Eric Shamay wrote:

> Does anyone know of how I would specify this in my input file for
> cp2k? Is this possible to do?

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