&GLOBAL
  PRINT_LEVEL MEDIUM
  PROJECT H2O-hfx-1
  RUN_TYPE ENERGY
&END GLOBAL

&FORCE_EVAL
  METHOD Quickstep
  &DFT
    BASIS_SET_FILE_NAME EMSL_BASIS_SETS
    POTENTIAL_FILE_NAME POTENTIAL
    &MGRID
      CUTOFF 100
      REL_CUTOFF 30
    &END MGRID
    &POISSON
      PERIODIC NONE
      PSOLVER MT
    &END POISSON
    &QS
      EPS_PGF_ORB 1.0E-15
      METHOD GAPW
    &END QS
    &SCF
      EPS_SCF 1.0E-6
      IGNORE_CONVERGENCE_FAILURE
      MAX_SCF 1
      SCF_GUESS ATOMIC
    &END SCF
    &XC
      &HF
        &MEMORY
          MAX_MEMORY 0
        &END MEMORY
        &SCREENING
          EPS_SCHWARZ 1.0E-15
        &END SCREENING
      &END HF
      &XC_FUNCTIONAL NONE
      &END XC_FUNCTIONAL
    &END XC
  &END DFT
  &SUBSYS
    &CELL
      ABC 12 12 12
      PERIODIC NONE
    &END CELL
    &COORD
      H01 6.0 6.0 5.2
      H03 4.5 6.0 5.2
      H02 6.0 6.0 6.0
      H05 7.5 6.0 5.2
      H04 4.5 6.0 6.0
      H07 6.0 4.5 5.2
      H06 7.5 6.0 6.0
      H09 4.5 4.5 5.2
      H08 6.0 4.5 6.0
      H11 7.5 4.5 5.2
      H10 4.5 4.5 6.0
      H12 7.5 4.5 6.0
    &END COORD
    &KIND H01  ! nsgf 1
      ELEMENT H
      POTENTIAL ALL
      &BASIS
        1
        1 0 0 3 1
        1.0 1.0
        0.4 1.0
        0.1 1.0
      &END BASIS
    &END KIND
    &KIND H02  ! nsgf 2
      ELEMENT H
      POTENTIAL ALL
      &BASIS
        1
        1 0 0 3 2
        1.0 1.0 1.0
        0.4 1.0 0.0
        0.1 1.0 0.0
      &END BASIS
    &END KIND
    &KIND H03  ! nsgf 3
      ELEMENT H
      POTENTIAL ALL
      &BASIS
        1
        1 0 0 3 3
        1.0 1.0 1.0 0.0
        0.4 1.0 0.0 1.0
        0.1 1.0 0.0 0.0
      &END BASIS
    &END KIND
    &KIND H04  ! nsgf 4
      ELEMENT H
      POTENTIAL ALL
      &BASIS
        1
        1 0 1 3 1 1
        1.0 1.0 1.0
        0.4 1.0 1.0
        0.1 1.0 1.0
      &END BASIS
    &END KIND
    &KIND H05  !nsgf 5
      ELEMENT H
      POTENTIAL ALL
      &BASIS
        1
        1 0 1 3 2 1
        1.0 1.0 1.0 1.0
        0.4 1.0 0.0 1.0
        0.1 1.0 0.0 1.0
      &END BASIS
    &END KIND
    &KIND H06  ! nsgf 6
      ELEMENT H
      POTENTIAL ALL
      &BASIS
        1
        1 0 1 3 3 1
        1.0 1.0 1.0 0.0 1.0
        0.4 1.0 0.0 1.0 1.0
        0.1 1.0 0.0 0.0 1.0
      &END BASIS
    &END KIND
    &KIND H07  ! nsgf 7
      ELEMENT H
      POTENTIAL ALL
      &BASIS
        1
        1 0 1 3 1 2
        1.0 1.0 1.0 1.0
        0.4 1.0 0.0 1.0
        0.1 1.0 0.0 1.0
      &END BASIS
    &END KIND
    &KIND H08  ! nsgf 9
      ELEMENT H
      POTENTIAL ALL
      &BASIS
        1
        1 0 2 3 1 1 1
        1.0 1.0 1.0 1.0
        0.4 1.0 1.0 1.0
        0.1 1.0 1.0 1.0
      &END BASIS
    &END KIND
    &KIND H09  ! nsgf 10
      ELEMENT H
      POTENTIAL ALL
      &BASIS
        1
        1 0 2 3 2 1 1
        1.0 1.0 1.0 1.0 1.0
        0.4 1.0 0.0 1.0 1.0
        0.1 1.0 0.0 1.0 1.0
      &END BASIS
    &END KIND
    &KIND H10  ! nsgf 11
      ELEMENT H
      POTENTIAL ALL
      &BASIS
        1
        1 0 2 3 3 1 1
        1.0 1.0 1.0 0.0 1.0 1.0
        0.4 1.0 0.0 1.0 1.0 1.0
        0.1 1.0 0.0 0.0 1.0 1.0
      &END BASIS
    &END KIND
    &KIND H11  ! nsgf 15
      ELEMENT H
      POTENTIAL ALL
      &BASIS
        1
        1 0 2 3 2 1 2
        1.0 1.0 1.0 1.0 1.0 1.0
        0.4 1.0 0.0 1.0 1.0 0.0
        0.1 1.0 0.0 1.0 1.0 0.0
      &END BASIS
    &END KIND
    &KIND H12
      ELEMENT H
      POTENTIAL ALL
      &BASIS
        1
        1 0 0 3 1
        1.0 1.0
        0.4 1.0
        0.1 1.0
      &END BASIS
    &END KIND
  &END SUBSYS
&END FORCE_EVAL
