Isotopic dilution study

[Eric Shamay]

Here's the error I receive when trying the following:

 ***  Unknown element for KIND <D>. This problem can be fixed
specifying  ***
 *** properly elements in PDB or specifying a KIND section or getting
in  ***
 *** touch with one of  the
developers!                                   ***


My KIND section is as follows:

    &KIND H
      BASIS_SET TZV2P-GTH
      POTENTIAL GTH-BLYP-q1
    &END KIND
    &KIND D
      BASIS_SET TZV2P-GTH
      POTENTIAL GTH-BLYP-q1
      MASS 2.0
    &END KIND
    &KIND O
      BASIS_SET TZV2P-GTH
      POTENTIAL GTH-BLYP-q6
    &END KIND
    &KIND N
      BASIS_SET TZV2P-GTH
      POTENTIAL GTH-BLYP-q5
    &END KIND


It's the error I received when trying that out before, but forgot what
the problem was. Any insight on this?

~Eric



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?