Example: TS reaction coordinate: F- + CH3Cl

Download TSRC_SN2.run

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 SN 2 reaction of F- + CH3 Cl <==> CH3 F + Cl-

$ADFBIN/adf << eor
Title TransitionState 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
 TS
End
BASIS
 type TZ2P
 core NONE
 createoutput none
END
BeckeGrid
 quality good
End
Charge -1
endinput
eor