&GLOBAL
  PROJECT  H2O_ADMM
  PRINT_LEVEL MEDIUM
  RUN_TYPE ENERGY
  &TIMINGS
     THRESHOLD 0.01
  &END
&END GLOBAL
&FORCE_EVAL
  METHOD Quickstep
  &DFT
    BASIS_SET_FILE_NAME  HFX_BASIS
    POTENTIAL_FILE_NAME  POTENTIAL
    &MGRID
      CUTOFF  100
      ! CUTOFF  800
    &END MGRID
    &POISSON
      PERIODIC NONE
      POISSON_SOLVER WAVELET
    &END POISSON
    &QS
      METHOD GPW
      EPS_DEFAULT 1.0E-15
      EPS_PGF_ORB 1.0E-30
    &END QS
    &AUXILIARY_DENSITY_MATRIX_METHOD
      METHOD BASIS_PROJECTION
      ADMM_PURIFICATION_METHOD MO_DIAG
    &END
    &SCF
      SCF_GUESS ATOMIC
      EPS_SCF 1.0E-6
      MAX_SCF 50
      &OT
      &END
      &OUTER_SCF
        EPS_SCF 1.0E-6
        MAX_SCF 50
      &END
    &END SCF
    &XC
      &XC_FUNCTIONAL NONE
      &END XC_FUNCTIONAL
      &HF
        FRACTION   1.00
        &SCREENING
          EPS_SCHWARZ 1.0E-8
          SCREEN_ON_INITIAL_P FALSE
        &END SCREENING
      &END HF
      &WF_CORRELATION
       &MP2
          METHOD  MP2_GPW
       &END MP2
        &INTEGRALS
        &WFC_GPW
          ! CUTOFF  300
          ! REL_CUTOFF 50
          CUTOFF  100
          REL_CUTOFF 30
          EPS_GRID 1.0E-6
          EPS_FILTER 1.0E-6
        &END WFC_GPW
        &END INTEGRALS
        MEMORY  1000.
        NUMBER_PROC  1
      &END
    &END XC
  &END DFT
  &SUBSYS
    &CELL
      ! ABC [angstrom] 12 12 12
      ABC [angstrom] 5 5 5
      PERIODIC NONE
    &END CELL
    &KIND H
      BASIS_SET ORB cc-TZV2P-GTH
      BASIS_SET AUX_FIT DZVP-GTH
      POTENTIAL  GTH-HF-q1
    &END KIND
    &KIND O
      BASIS_SET ORB cc-TZV2P-GTH
      BASIS_SET AUX_FIT DZVP-GTH
      POTENTIAL  GTH-HF-q6
    &END KIND
    &COORD
      O       0.000000    0.000000    -0.111000
      H       0.000000   -0.744000     0.495000
      H       0.000000    0.744000     0.495000
    &END
    &TOPOLOGY
      &CENTER_COORDINATES
      &END
    &END TOPOLOGY
  &END SUBSYS
&END FORCE_EVAL

