Example: TS reaction coordinate: F- + CH3Cl¶

#! /bin/sh


# With the TSRC 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^-

$ADFBIN/adf <<eor
Title Transition state search for Sn2 reaction of F- + CH3Cl

ANALYTICALFREQ
END

XC
 LDA VWN
 GGA OPBE
END

TSRC
  dist 1 5  1.0
  dist 1 6 -1.0
END

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

Geometry
 TransitionState
 End
End

BASIS
 type TZ2P
 core NONE
 createoutput none
END

BeckeGrid
 quality good
End

SCF
 converge 1.0e-6 1.0e-6
 diis ok=0.01
 iterations 99
END

Charge -1

EPRINT
 SFO noeig noovl
END

eor