Required Files

For the following calculations we start from this input file (11-h2o-wfopt.inp):

&INFO
  Isolated Water Molecule
  Single Point Calculation.
&END
&CPMD
  OPTIMIZE WAVEFUNCTION
  ISOLATED MOLECULE
  CONVERGENCE ORBITALS
   1.0d-7
  ODIIS NO_RESET=20
   5
&END
&DFT
  FUNCTIONAL PBE
  GC-CUTOFF
   1.0d-06
&END
&SYSTEM
  SYMMETRY
   ISOLATED SYSTEM
  CELL
   20.0   1.0   1.0  0.0  0.0  0.0
  CUTOFF
   85.0
&END

&ATOMS
*O_MT_PBE.psp KLEINMAN-BYLANDER
   LMAX=P LOCAL=P
    1
 10.00000  10.12341   10.00000
*H_MT_PBE.psp
   LMAX=S
    2
  8.54858   8.99547   10.00000
 11.45142   8.99547   10.00000
&END

And you will need the pseudopotential files H_MT_PBE.psp and O_MT_PBE.psp.