#CPQA DEPENDS C2H4-init.inp

&FORCE_EVAL
  METHOD Quickstep
  &DFT
    BASIS_SET_FILE_NAME ../../../data/BASIS_SET
    POTENTIAL_FILE_NAME ../../../data/POTENTIAL
    RESTART_FILE_NAME   C2H4-INIT-RESTART.wfn
    ROKS
    CHARGE +1
    &MGRID
      CUTOFF 50
    &END MGRID
    &QS
      EPS_DEFAULT 1.0E-6
      MAP_CONSISTENT
      EXTRAPOLATION PS
      EXTRAPOLATION_ORDER 3
    &END QS
    &SCF
      MAX_SCF 3
      SCF_GUESS RESTART
      &OT ON
        ROTATION
      &END OT
    &END SCF
    &SIC
      sic_method MAURI_SPZ
      SIC_SCALING_A 0.2
      SIC_SCALING_B 0.0
    &END SIC
    &XC
      &XC_FUNCTIONAL PADE
      &END XC_FUNCTIONAL
    &END XC
    &POISSON
      PERIODIC NONE
      PSOLVER MULTIPOLE
      ! PSOLVER MT
    &END
  &END DFT
  &SUBSYS
    &CELL
      ABC 4.0 4.0 6.0
    &END CELL
    &COORD
    C         -0.2558206925       -0.0439868417        0.6850619693
    C         -0.2214915625       -0.0386665897       -0.6514432536
    H         -0.4100752923        0.8714166677        1.2581094627
    H         -0.1401850725       -0.9650616559        1.2579495323
    H         -0.0795226532       -0.9560364450       -1.2252531634
    H         -0.3528336094        0.8817708920       -1.2228724740
    &END COORD
    &KIND H
      BASIS_SET DZVP-GTH-PADE
      POTENTIAL GTH-PADE-q1
    &END KIND
    &KIND C
      BASIS_SET DZVP-GTH-PADE
      POTENTIAL GTH-PADE-q4
    &END KIND
  &END SUBSYS
&END FORCE_EVAL
&GLOBAL
  PROJECT C2H4-SIC-DDAPC
  RUN_TYPE MD
  PRINT_LEVEL MEDIUM
&END GLOBAL
&MOTION
  &MD
    ENSEMBLE NVE
    STEPS 2
    TIMESTEP 0.1
    TEMPERATURE 300.0
  &END MD
&END MOTION
