#! /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