PDC

[agilemolecule]

Thank you, I learned many interesting things.
Could you be so kind to look at the resulting file. I am trying to
calculate moments and PD Charges. Is it OK?


&FORCE_EVAL
  METHOD Quickstep

  &DFT
    BASIS_SET_FILE_NAME GTH_BASIS_SETS
    POTENTIAL_FILE_NAME GTH_POTENTIALS

    &QS
      METHOD GPW
      EXTRAPOLATION ASPC
      EXTRAPOLATION_ORDER 3
    &END QS

    &SCF
      MAX_SCF 100
      EPS_SCF 1.0E-6
      SCF_GUESS ATOMIC
      &OT
        PRECONDITIONER  FULL_ALL
        MINIMIZER  DIIS
      &END
    &END SCF

    &XC
      &XC_FUNCTIONAL BLYP
      &END XC_FUNCTIONAL
    &END XC

    &PRINT
      &MOMENTS
        FILENAME  ./MOMENTS
        MAX_MOMENT 3
        PERIODIC F
      &END MOMENTS
    &END

  &END DFT

  &SUBSYS
    &CELL
      ABC 16.0 16.0 16.0
      PERIODIC NONE
    &END CELL
    &COORD
 O     0.01100   -0.37970    0.08270
 H     0.63350    0.12070   -0.44590
 H    -0.64440    0.25900    0.36320
    &END COORD
    &KIND H
      BASIS_SET aug-QZV2P-GTH
      POTENTIAL GTH-BLYP-q1
    &END KIND
    &KIND O
      BASIS_SET aug-QZV2P-GTH
      POTENTIAL GTH-BLYP-q6
    &END KIND
  &END SUBSYS

    &PROPERTIES
      &RESP
         &PROGRAM_RUN_INFO
           FILENAME  ./RESP
         &END

         RMIN 1.0
         RMAX 1.2
         STRIDE 1
         RESTRAIN_HEAVIES_TO_ZERO F
      &END
      &FIT_CHARGE
      &END
    &END

&END FORCE_EVAL

&GLOBAL
  PROJECT H2O
  RUN_TYPE ENERGY
  PRINT_LEVEL MEDIUM
  SAVE_MEM
&END GLOBAL


Best wishes,
Alexey