#! /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