&GLOBAL
  PRINT_LEVEL LOW
  PROJECT H2O-RESPA
  RUN_TYPE MD
&END GLOBAL

&MOTION
  &MD
    ENSEMBLE NVE
    STEPS 2
    TEMPERATURE 300
    TIMESTEP 0.5
    &RESPA
      FREQUENCY 5
    &END RESPA
  &END MD
  &PRINT
    &RESTART ON
    &END RESTART
  &END PRINT
&END MOTION

&MULTIPLE_FORCE_EVALS
  ! 1 is the cheap one (here pade), evaluated multiple times, 2 is the expensive one (here hfx), evaluated once per timestep
  FORCE_EVAL_ORDER 1 2
&END MULTIPLE_FORCE_EVALS

&FORCE_EVAL
  METHOD Quickstep
  &DFT
    BASIS_SET_FILE_NAME EMSL_BASIS_SETS
    POTENTIAL_FILE_NAME POTENTIAL
    &MGRID
      CUTOFF 200
    &END MGRID
    &QS
      METHOD GAPW
    &END QS
    &SCF
      EPS_SCF 1.0E-7
      MAX_SCF 30
      SCF_GUESS ATOMIC
    &END SCF
    &XC
      &HF
        &INTERACTION_POTENTIAL
          CUTOFF_RADIUS 3.4
          POTENTIAL_TYPE TRUNCATED
          T_C_G_DATA t_c_g.dat
        &END INTERACTION_POTENTIAL
        &MEMORY
          MAX_MEMORY 100
        &END MEMORY
        &SCREENING
          EPS_SCHWARZ 1.0E-10
          EPS_SCHWARZ_FORCES 1.0E-10
        &END SCREENING
      &END HF
      &XC_FUNCTIONAL NONE
      &END XC_FUNCTIONAL
    &END XC
  &END DFT
  &SUBSYS
    &CELL
      ABC 7.0 7.0 7.0
    &END CELL
    &COORD
      O   0.000000    0.000000   -0.065587
      H   0.000000   -0.757136    0.520545
      H   0.000000    0.757136    0.520545
    &END COORD
    &KIND H
      BASIS_SET 6-31Gxx
      POTENTIAL ALL
    &END KIND
    &KIND O
      BASIS_SET 6-31Gxx
      POTENTIAL ALL
    &END KIND
  &END SUBSYS
&END FORCE_EVAL

&FORCE_EVAL
  METHOD Quickstep
  &DFT
    BASIS_SET_FILE_NAME EMSL_BASIS_SETS
    POTENTIAL_FILE_NAME POTENTIAL
    &MGRID
      CUTOFF 200
    &END MGRID
    &QS
      METHOD GAPW
    &END QS
    &SCF
      EPS_SCF 1.0E-7
      MAX_SCF 30
      SCF_GUESS ATOMIC
    &END SCF
    &XC
      &XC_FUNCTIONAL PADE
      &END XC_FUNCTIONAL
    &END XC
  &END DFT
  &SUBSYS
    &CELL
      ABC 7.0 7.0 7.0
    &END CELL
    &COORD
      O   0.000000    0.000000   -0.065587
      H   0.000000   -0.757136    0.520545
      H   0.000000    0.757136    0.520545
    &END COORD
    &KIND H
      BASIS_SET 6-31Gxx
      POTENTIAL ALL
    &END KIND
    &KIND O
      BASIS_SET 6-31Gxx
      POTENTIAL ALL
    &END KIND
  &END SUBSYS
&END FORCE_EVAL
