&GLOBAL                                                                                           
  PROJECT  CH3_GPW
  PRINT_LEVEL MEDIUM
  RUN_TYPE ENERGY
  &TIMINGS
     THRESHOLD 0.01
  &END
&END GLOBAL
&FORCE_EVAL
  METHOD Quickstep
  &DFT
    BASIS_SET_FILE_NAME  ../../../data/HFX_BASIS
    POTENTIAL_FILE_NAME  ../../../data/POTENTIAL
    &MGRID
      CUTOFF  300
      REL_CUTOFF  50
    &END MGRID
    &POISSON
      PERIODIC NONE
      POISSON_SOLVER WAVELET
    &END POISSON
    &QS
      METHOD GPW
      EPS_DEFAULT 1.0E-15
      EPS_PGF_ORB 1.0E-30
    &END QS
    &SCF
      SCF_GUESS RESTART
      EPS_SCF 1.0E-6
      MAX_SCF 100
    &END SCF
    &XC
      &XC_FUNCTIONAL NONE
      &END XC_FUNCTIONAL
      &HF
        FRACTION 1.0000000
        &SCREENING
          EPS_SCHWARZ 1.0E-8
        &END SCREENING
      &END HF
      &WF_CORRELATION
        METHOD  MP2_GPW
        &WFC_GPW
          CUTOFF  300
          REL_CUTOFF 50
        &END
      !  METHOD DIRECT_CANONICAL
      !  &DIRECT_CANONICAL
      !    BIG_SEND
      !  &END
        MEMORY  1000.
        NUMBER_PROC  1
      &END
    &END XC
    UKS
    MULTIPLICITY  2
  &END DFT
  &SUBSYS
    &CELL
      ABC [angstrom]  7.0000   7.0000   7.0000
      PERIODIC NONE
    &END CELL
    &KIND H
      BASIS_SET  DZVP-GTH
      POTENTIAL  GTH-HF-q1
    &END KIND
    &KIND C
      BASIS_SET  DZVP-GTH
      POTENTIAL  GTH-HF-q4
    &END KIND
    &TOPOLOGY
      COORD_FILE_NAME  CH3.xyz
      COORD_FILE_FORMAT xyz
      &CENTER_COORDINATES
      &END
    &END TOPOLOGY
  &END SUBSYS
&END FORCE_EVAL

