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Sample directory: adf/e_RelTS_CH4_HgCl2/
A Transition State calculation, including scalar relativistic terms in the Hamiltonian.
First the relativistic core potentials are generated.
rm FILE* logfile
$ADFBIN/dirac < $ADFRESOURCES/Dirac/Cl.2p
rm FILE* logfile
$ADFBIN/dirac < $ADFRESOURCES/Dirac/C.1s
rm FILE* logfile
$ADFBIN/dirac < $ADFRESOURCES/Dirac/H
rm FILE* logfile
mv TAPE12 t12.rel
Then the (relativistic) Create runs.
create Hg $ADFRESOURCES/IV/Hg.4d
relativistic
corepotentials t12.rel &
Hg 1
end
end input
eor
create Cl $ADFRESOURCES/IV/Cl.2p
relativistic
corepotentials t12.rel &
Cl 2
end
end input
eor
In the first Create run (Hg) the CorePotentials key could have been used in its simple form, but in the second (and third and fourth, omitted here) the block form is required to identify the appropriate section on TAPE12 for the atom at hand. In the first case we could have relied on the default: the first section on TAPE12 for the first (in this case: only) atom type.
Note that even for H, which obviously has no frozen core at all, we specify the TAPE12 corepotentials file and indicate the appropriate section for H. The reason is that TAPE12 contains not only the (frozen) core, but also the total atomic (relativistic) potential.
Finally the TS run.
TITLE Transition State: CH4 + HgCl2 <===> CH3HgCl + HCl
noprint sfo, frag
print atdist
integration 5.0
GEOMETRY
TransitionState
END
relativistic
corepotentials t12.rel &
C 3
Hg 1
Cl 2
H 4
end
XC
lda VWN Stoll
END
DEFINE
rHg = 2.30
rX1 = 2.35
rX2 = 2.90
rH1 = 1.10
rH2 = 1.10
rH3 = 1.40
aX1 = 160
aX2 = 70
aH1 = 100
aH2 = 140
aH3 = 65
dH = 60
END
ATOMS Z-Matrix
1. C 0 0 0 0. 0. 0.
2. Hg 1 0 0 rHg 0. 0.
3. Cl 2 1 0 rX1 aX1 0.
4. H 1 2 3 rH1 aH1 dH
5. H 1 2 3 rH1 aH1 -dH
6. H 1 2 3 rH2 aH2 180.
7. H 1 2 3 rH3 aH3 180.
8. Cl 2 1 3 rX2 aX2 180.
END
FRAGMENTS
Hg t21.Hg
C t21.C
H t21.H
Cl t21.Cl
END
For the density-functional the Local Density approximation is used (no GGA corrections), with a correlation correction term due to Stoll (see the User's Guide).
At each geometry cycle the interatomic distance matrix is printed (PRINT atdist).
The initial geometry is a reasonable but not very accuracte 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.