&GLOBAL
  PRINT_LEVEL MEDIUM
  PROJECT H2O_md_periodic
  RUN_TYPE MD
  &TIMINGS
    THRESHOLD 0.01
  &END TIMINGS
&END GLOBAL

&MOTION
  &MD
    ENSEMBLE NVE
    STEPS 1
  &END MD
&END MOTION

&FORCE_EVAL
  METHOD Quickstep
  &DFT
    BASIS_SET_FILE_NAME HFX_BASIS
    POTENTIAL_FILE_NAME POTENTIAL
    SORT_BASIS EXP
    &MGRID
      CUTOFF 100
      REL_CUTOFF 20
    &END MGRID
    &QS
      METHOD GPW
    &END QS
    &SCF
      EPS_SCF 1.0E-7
      MAX_SCF 100
      SCF_GUESS RESTART
    &END SCF
    &XC
      &HF
        FRACTION 0.25
        &INTERACTION_POTENTIAL
          CUTOFF_RADIUS 2.0
          POTENTIAL_TYPE TRUNCATED
        &END INTERACTION_POTENTIAL
        &SCREENING
          EPS_SCHWARZ 1.0E-8
        &END SCREENING
      &END HF
      &WF_CORRELATION
        &INTEGRALS
          ERI_METHOD MME
        &END INTEGRALS
        &LOW_SCALING
          MEMORY_CUT 2
        &END LOW_SCALING
        &RI
          &RI_METRIC
            CUTOFF_RADIUS 1.5
            POTENTIAL_TYPE TRUNCATED
          &END RI_METRIC
        &END RI
        &RI_RPA
          QUADRATURE_POINTS 3
          &HF
            FRACTION 1.0
            &INTERACTION_POTENTIAL
              CUTOFF_RADIUS 2.0
              POTENTIAL_TYPE TRUNCATED
            &END INTERACTION_POTENTIAL
            &RI
              EPS_FILTER 1.0E-12
            &END RI
            &SCREENING
              EPS_SCHWARZ 1.0E-8
            &END SCREENING
          &END HF
        &END RI_RPA
      &END WF_CORRELATION
      # RPA@PBE0
      &XC_FUNCTIONAL PBE
        &PBE
          SCALE_X 0.75
        &END PBE
      &END XC_FUNCTIONAL
    &END XC
  &END DFT
  &SUBSYS
    &CELL
      ABC [angstrom] 7.000 7.000 7.000
      ALPHA_BETA_GAMMA 60.0 60.0 60.0
      PERIODIC XYZ
    &END CELL
    &KIND H
      BASIS_SET DZVP-GTH
      BASIS_SET RI_AUX RI_DZVP-GTH
      POTENTIAL GTH-HF-q1
    &END KIND
    &KIND O
      BASIS_SET DZVP-GTH
      BASIS_SET RI_AUX RI_DZVP-GTH
      POTENTIAL GTH-HF-q6
    &END KIND
    &TOPOLOGY
      COORD_FILE_FORMAT xyz
      COORD_FILE_NAME H2O_gas.xyz
      &CENTER_COORDINATES
      &END CENTER_COORDINATES
    &END TOPOLOGY
  &END SUBSYS
&END FORCE_EVAL
