PDC

[agilemolecule]

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