Example: TS reaction coordinate: F- + CH3Cl
*******************************************

"Download TSRC_SN2.run"

   #! /bin/sh


   # With the ReactionCoordinate block key one can specify a reaction coordinate along which the
   # transition state is sought for. This feature is especially useful when an
   # accurate Hessian is not available.

   # This example tries to find the TS for the S_N2 reaction of F^- + CH_3Cl <==> CH_3F + Cl^-

   $AMSBIN/ams <<eor
   System
     atoms
        C             0.000000     0.000000     0.000000
        H            -0.530807     0.919384693  0.012892
        H            -0.530807    -0.919384693  0.012892
        H             1.061614     0.000000     0.012892
        Cl            0.000000     0.000000    -2.124300
        F             0.000000     0.000000     2.019100
     end
     charge -1
   end

   Task TransitionStateSearch

   TransitionStateSearch
     ReactionCoordinate
        distance 1 5  1.0
        distance 1 6 -1.0
     end
   End

   Properties
     PESPointCharacter Yes
   End

   Engine ADF
     title Transition state search for Sn2 reaction of F- + CH3Cl
     beckegrid
       quality good
     end
     eprint
       sfo noeig noovl
     end
     basis
       core NONE
       type TZ2P
     end
     scf
       converge 1.0e-6 1.0e-6
       diis
         ok 0.01
       end
       iterations 99
     end
     xc
       gga OPBE
       lda VWN
     end
   EndEngine
   eor
