Isotopic dilution study

[Eric Shamay]

Nope :) Thanks for the help.

~Eric




On Nov 24, 10:15 am, Teodoro Laino <teodor... at gmail.com> wrote:
> Well.. "chemically" speaking they are the same.. I'm not aware of any
> particular influence on the
> basis set / potential  due to the additional neutron. Do you?
>
> Teo
>
> Eric Shamay wrote:
> > 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?