[CP2K:2169] PDC

[Teodoro Laino]

I would suggest you to (first) read several messages on this mailing 
list about the meaningfulness of the regtests.

cheers,
Teo

agilemolecule wrote:
> Dear CP2K Users,
>
> I'd like to obtain the 'potential derived charges'. I assumed that
> this does procedure RESP and run CH3OH.inp from the tests. Results are
> strange:
>
>  RESP charges:
>   Atom     |    Charge
>
>      1  C     4.289958
>      2  O     4.262761
>      3  H    -2.540001
>      4  H    -2.540001
>      5  H    -2.540001
>      6  H    -0.932715
>   Total       0.000000
>
> Is there some problem with the CH3OH.inp file, or procedure RESP in
> CP2K mean something different?
>
> Best wishes,
> Alexey
> >
>