&GLOBAL
  PRINT_LEVEL LOW
  PROJECT CH_dyn_screen
  RUN_TYPE MD
  &TIMINGS
    THRESHOLD 0.01
  &END TIMINGS
&END GLOBAL

&MOTION
  &MD
    ENSEMBLE NVE
    STEPS 1
    TEMPERATURE 300.0
  &END MD
&END MOTION

&FORCE_EVAL
  METHOD Quickstep
  &DFT
    BASIS_SET_FILE_NAME GTH_BASIS_SETS
    BASIS_SET_FILE_NAME HFX_BASIS
    MULTIPLICITY 2
    POTENTIAL_FILE_NAME POTENTIAL
    UKS
    #    AUTO_BASIS RI_AUX MEDIUM
    &MGRID
      CUTOFF 100
      REL_CUTOFF 20
    &END MGRID
    &QS
      EPS_DEFAULT 1.0E-10
      EPS_PGF_ORB 1.0E-20
      METHOD GPW
    &END QS
    &SCF
      EPS_SCF 1.0E-5
      MAX_SCF 100
    &END SCF
    &XC
      &HF
        FRACTION 1.0000000
        &INTERACTION_POTENTIAL
          CUTOFF_RADIUS 1.5
          POTENTIAL_TYPE TRUNCATED
          T_C_G_DATA t_c_g.dat
        &END INTERACTION_POTENTIAL
        &SCREENING
          EPS_SCHWARZ 1.0E-4
          EPS_SCHWARZ_FORCES 1.0E-4
          SCREEN_ON_INITIAL_P .TRUE.
        &END SCREENING
      &END HF
      &WF_CORRELATION
        MEMORY 500.0
        NUMBER_PROC 1
        &CANONICAL_GRADIENTS
          EPS_CANONICAL 0.1
          FREE_HFX_BUFFER .TRUE.
        &END CANONICAL_GRADIENTS
        &INTEGRALS
          &WFC_GPW
            CUTOFF 20
            EPS_FILTER 1.0E-4
            EPS_GRID 1.0E-4
            REL_CUTOFF 7
          &END WFC_GPW
        &END INTEGRALS
        &RI_MP2
          BLOCK_SIZE 1
        &END RI_MP2
      &END WF_CORRELATION
      &XC_FUNCTIONAL NONE
      &END XC_FUNCTIONAL
    &END XC
  &END DFT
  &PRINT
    &FORCES MEDIUM
    &END FORCES
  &END PRINT
  &SUBSYS
    #          -2.5559027122990370E-04   -9.2228252501752594E-04    4.5286618039725633E-04
    #           1.6657210614800535E-04   -8.4758917186367037E-04   -2.2362984387179316E-03
    #           0.0                       0.0                       0.0
    #    &END VELOCITY
    &CELL
      ABC [angstrom] 5.0 5.0 5.0
    &END CELL
    &KIND H
      BASIS_SET SZV-GTH
      BASIS_SET RI_AUX RI_DZVP-GTH
      POTENTIAL GTH-HF-q1
    &END KIND
    &KIND C
      BASIS_SET SZV-GTH
      BASIS_SET RI_AUX RI_DZVP-GTH
      POTENTIAL GTH-HF-q4
    &END KIND
    &TOPOLOGY
      COORD_FILE_FORMAT xyz
      COORD_FILE_NAME CH.xyz
      &CENTER_COORDINATES
      &END CENTER_COORDINATES
    &END TOPOLOGY
    &VELOCITY
      -3.2622994705992867E-05    7.7514555791024684E-05    3.9686497130956002E-05
      0.0                       0.0                       0.0
    &END VELOCITY
  &END SUBSYS
&END FORCE_EVAL
