&GLOBAL
  PROJECT H2O_KSH_AO_numdiag
  PRINT_LEVEL LOW
  RUN_TYPE    CELL_OPT
&END GLOBAL
&MOTION
  &CELL_OPT
    MAX_ITER  0
  &END
&END MOTION
&FORCE_EVAL
  METHOD         Quickstep
  STRESS_TENSOR  DIAGONAL_NUMERICAL
  &PRINT
    &FORCES
    &END FORCES
    &STRESS_TENSOR
     COMPONENTS
    &END STRESS_TENSOR
  &END
  &DFT
    BASIS_SET_FILE_NAME  GTH_BASIS_SETS
    POTENTIAL_FILE_NAME  POTENTIAL
    &MGRID
      CUTOFF      100
      REL_CUTOFF   30
    &END MGRID
    &QS
      METHOD GPW
      EPS_DEFAULT 1.0E-12
    &END QS

    &ENERGY_CORRECTION
      ENERGY_FUNCTIONAL        HARRIS
      HARRIS_BASIS             HARRIS
      ALGORITHM                DIAGONALIZATION
      EPS_DEFAULT              1.0E-6
      EPS_FILTER               1.0E-8
      &RESPONSE_SOLVER
        EPS                    1.0E-6
        EPS_FILTER             1.0E-8
        METHOD                 AO_ORTHO
        PRECONDITIONER         NONE                
        S_PRECONDITIONER       MOLECULAR
        MATRIX_CLUSTER_TYPE    MOLECULAR
      &END RESPONSE_SOLVER
      &XC
        &XC_FUNCTIONAL
           &PBE
           &END
        &END
      &END XC
    &END ENERGY_CORRECTION

    &XC
      &XC_FUNCTIONAL
        &PADE
        &END
      &END
    &END XC

    &SCF
      SCF_GUESS   ATOMIC
      EPS_SCF     1.0E-6
      MAX_SCF     100
      &PRINT
        &RESTART OFF
        &END
      &END
    &END SCF
  &END DFT
  &SUBSYS
    &CELL
      ABC [angstrom]  6.0000   6.0000  6.0000
    &END CELL
    &KIND H
      BASIS_SET SZV-GTH
      BASIS_SET HARRIS  DZVP-GTH
      POTENTIAL GTH-PADE-q1
    &END KIND
    &KIND O
      BASIS_SET SZV-GTH
      BASIS_SET HARRIS  DZVP-GTH
      POTENTIAL GTH-PADE-q6
    &END KIND
    &COORD
      O       0.000000    0.000000    -0.211000
      H       0.000000   -0.844000     0.495000
      H       0.000000    0.744000     0.495000
    &END
    &TOPOLOGY
      &CENTER_COORDINATES
      &END
    &END TOPOLOGY
  &END SUBSYS
&END FORCE_EVAL

