#CPQA DEPENDS hcn_ts.inp

&FORCE_EVAL
  METHOD Quickstep
  &DFT 
      BASIS_SET_FILE_NAME ../../../data/GTH_BASIS_SETS 
      POTENTIAL_FILE_NAME ../../../data/GTH_POTENTIALS 
    &MGRID
      CUTOFF 50
    &END MGRID
    &QS
      EXTRAPOLATION_ORDER 3
    &END QS

    &SCF
      MAX_SCF 10
      EPS_SCF 1.0E-6
      SCF_GUESS ATOMIC
      &OT
        PRECONDITIONER FULL_SINGLE_INVERSE
        MINIMIZER DIIS
        N_DIIS 7
      &END OT

      &OUTER_SCF
        MAX_SCF 1
        EPS_SCF 1.0E-06
      &END OUTER_SCF
      &PRINT
        &RESTART
          LOG_PRINT_KEY
        &END
      &END
     &END SCF
     &XC
      &XC_FUNCTIONAL PADE
      &END XC_FUNCTIONAL
     &END XC
     &POISSON
       POISSON_SOLVER MT
       PERIODIC NONE
       &MT
       &END
     &END


  &END DFT

  &SUBSYS
    &CELL
      ABC 10.00 10.00 10.00
      PERIODIC NONE
    &END CELL

    &COORD
        N         -0.0005   0.0003    0.0
        C          1.220   -0.0003    0.0
        H          0.8654   1.1478    0.0
    &END COORD

    &KIND N
      BASIS_SET DZVP-GTH
      POTENTIAL GTH-PADE-q5
    &END KIND

    &KIND C
      BASIS_SET DZVP-GTH
      POTENTIAL GTH-PADE-q4
    &END KIND

    &KIND H
      BASIS_SET DZVP-GTH
      POTENTIAL GTH-PADE-q1
    &END KIND

  &END SUBSYS

&END FORCE_EVAL

&GLOBAL
  PROJECT HCN-TS
  RUN_TYPE GEO_OPT
&END GLOBAL

&MOTION
  &GEO_OPT
    TYPE TRANSITION_STATE
    MAX_ITER 2
    OPTIMIZER CG
    &CG
      MAX_STEEP_STEPS 2
      &LINE_SEARCH
        TYPE 2PNT
      &END LINE_SEARCH
    &END CG

    &TRANSITION_STATE
      METHOD DIMER
      &DIMER
        DR 0.0001
        ANGLE_TOLERANCE [deg] 0.1
        INTERPOLATE_GRADIENT 
        &ROT_OPT
          OPTIMIZER CG
          MAX_ITER 1
          &CG
            MAX_STEEP_STEPS 0
            &LINE_SEARCH
              TYPE 2PNT
            &END
          &END
        &END
      &END
    &END
  &END GEO_OPT
&END MOTION
&EXT_RESTART
 RESTART_FILE_NAME HCN-TS-1.restart
&END
