&GLOBAL
  PRINT_LEVEL MEDIUM
  PROJECT CH3_allelec_B2PLYP
  RUN_TYPE ENERGY
  &TIMINGS
    THRESHOLD 0.01
  &END TIMINGS
&END GLOBAL

&FORCE_EVAL
  METHOD Quickstep
  &DFT
    BASIS_SET_FILE_NAME EMSL_BASIS_SETS
    MULTIPLICITY 2
    POTENTIAL_FILE_NAME POTENTIAL
    UKS
    &MGRID
      CUTOFF 100
      REL_CUTOFF 50
    &END MGRID
    &POISSON
      PERIODIC NONE
      POISSON_SOLVER WAVELET
    &END POISSON
    &QS
      EPS_DEFAULT 1.0E-15
      EPS_PGF_ORB 1.0E-30
      METHOD GAPW
    &END QS
    &SCF
      EPS_SCF 1.0E-6
      MAX_SCF 100
      SCF_GUESS ATOMIC
    &END SCF
    ! Parameters for the B2PLYP double hybrid functional (ax=0.53  ac=0.27)
    &XC
      &HF
        FRACTION 0.53
        &SCREENING
          EPS_SCHWARZ 1.0E-8
          SCREEN_ON_INITIAL_P FALSE
        &END SCREENING
      &END HF
      &WF_CORRELATION
        MEMORY 1000.
        NUMBER_PROC 1
        SCALE_S 0.27
        SCALE_T 0.27
        &MP2
          BIG_SEND
          METHOD DIRECT_CANONICAL
        &END MP2
      &END WF_CORRELATION
      &XC_FUNCTIONAL
        &BECKE88
          SCALE_X 0.47
        &END BECKE88
        &LYP
          SCALE_C 0.73
        &END LYP
      &END XC_FUNCTIONAL
    &END XC
  &END DFT
  &SUBSYS
    &CELL
      ABC [angstrom] 7.00 7.00 7.00
      PERIODIC NONE
    &END CELL
    &KIND H
      BASIS_SET aug-cc-pVDZ
      POTENTIAL ALL
    &END KIND
    &KIND C
      BASIS_SET aug-cc-pVDZ
      POTENTIAL ALL
    &END KIND
    &TOPOLOGY
      COORD_FILE_FORMAT xyz
      COORD_FILE_NAME CH3.xyz
      &CENTER_COORDINATES
      &END CENTER_COORDINATES
    &END TOPOLOGY
  &END SUBSYS
&END FORCE_EVAL
