#! /bin/sh
# A ZORA scalar relativistic Transition State calculation.
$ADFBIN/adf <<eor
TITLE Transition State: CH4 + HgCl2 <==> CH3HgCl + HCl
noprint sfo,frag
print atdist
GEOMETRY
TransitionState
End
step rad=0.1
END
TSRC
DIST 1 5 1.0
DIST 5 8 -1.0
END
Relativistic scalar ZORA
Basis
Type TZP
Core small
Cl TZP/Cl.2p
End
ATOMS
C 0.049484 0.042994 0.000000
H -0.068980 0.638928 -0.915972
H -0.068980 0.638928 0.915972
H -0.841513 -0.626342 0.000000
H 0.555494 -1.148227 0.000000
Hg 2.303289 -0.007233 0.000000
Cl 4.429752 0.776056 0.000000
Cl 1.342057 -2.676083 0.000000
END
eor
mv TAPE21 CH4_HgCl2.t21
# For the density-functional the Local Density approximation is used (no GGA
# corrections).
# At each geometry cycle the interatomic distance matrix is printed (print
# atdist).
# The initial geometry is a reasonable but not very accurate estimate of the
# Transition State. The program needs quite a few cycles to converge, which is
# rather typical for TS searches: they are a lot more tricky and fail more often
# than a simple minimization. The TSRC key is used to specify a reaction
# coordinate along which the transition state is sought for. This feature is
# especially useful when an accurate Hessian is not available.