Isotopic dilution study

[Eric Shamay]

Teo,

thanks for the response. Are you suggesting using the same basis set
and potential for D as for H but only changing the mass?

thanks.

On Nov 21, 2:52 pm, Laino Teodoro <teodor... at gmail.com> wrote:
> 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?