&GLOBAL                                                                                           
  PROJECT  H2O_allelec
  PRINT_LEVEL MEDIUM
  RUN_TYPE ENERGY
  &TIMINGS
     THRESHOLD 0.01
  &END
&END GLOBAL
&FORCE_EVAL
  METHOD Quickstep
  &DFT
    BASIS_SET_FILE_NAME  ../../../data/EMSL_BASIS_SETS
    POTENTIAL_FILE_NAME  ../../../data/POTENTIAL
    &MGRID
      CUTOFF  200
    &END MGRID
    &POISSON
      PERIODIC NONE
      ! POISSON_SOLVER MT
      POISSON_SOLVER WAVELET
    &END POISSON
    &QS
      METHOD GAPW
      EPS_DEFAULT 1.0E-15
      EPS_PGF_ORB 1.0E-30
    &END QS
    &SCF
      SCF_GUESS ATOMIC
      EPS_SCF 1.0E-4
      MAX_SCF 100
      ADDED_MOS 15000 15000
    &END SCF
! Parameters for the B2PLYP-D3 double hybrid functional (ax=0.53  ac=0.27)
    &XC
      &XC_FUNCTIONAL
       &LYP
         SCALE_C  0.73
       &END
       &BECKE88
         SCALE_X   0.47
       &END
      &END XC_FUNCTIONAL
      &HF
        FRACTION   0.53
        &SCREENING
          EPS_SCHWARZ 1.0E-8
          SCREEN_ON_INITIAL_P FALSE 
        &END SCREENING
      &END HF
      &WF_CORRELATION
        METHOD DIRECT_CANONICAL
        &DIRECT_CANONICAL
          BIG_SEND
        &END
        SCALE_T  0.27
        SCALE_S  0.27
        MEMORY  1500.
        NUMBER_PROC  1
      &END
!Dispersion correction D3
     &vdW_POTENTIAL
        DISPERSION_FUNCTIONAL PAIR_POTENTIAL
        &PAIR_POTENTIAL
           TYPE DFTD3
           PARAMETER_FILE_NAME  ../../../data/dftd3.dat
           REFERENCE_FUNCTIONAL B2PLYP
        &END PAIR_POTENTIAL
     &END vdW_POTENTIAL
    &END XC
  &END DFT
  &SUBSYS
    &CELL
      ABC [angstrom]  10.000   10.000   10.000
      PERIODIC NONE
    &END CELL
    &KIND H
      BASIS_SET aug-cc-pVTZ
      POTENTIAL ALL
    &END KIND
    &KIND O
      BASIS_SET aug-cc-pVTZ
      POTENTIAL ALL
    &END KIND
    &TOPOLOGY
      COORD_FILE_NAME  H2O_gas.xyz
      COORD_FILE_FORMAT xyz
      &CENTER_COORDINATES
      &END
    &END TOPOLOGY
  &END SUBSYS
&END FORCE_EVAL

