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Sample directory: adf/e_RelGO_AuH/
A simple geometry optimization using the scalar relativistic option, implying that relativistic core potentials must be generated first (dirac).
rm FILE* logfile
$ADFBIN/dirac < $adfresources/Dirac/Au.4d
rm FILE* logfile
mv tape12 t12.rel
The optimization run is now straightforward (after having created the relativistic basic atoms, not shown here).
title AuH relativistic optimization
integration 5.5
atoms Zmat
Au 0 0 0
H 1 0 0 1.5
end
fragments
Au t21.Au
H t21.H
end
xc
GGA Becke Perdew
end
relativistic
CorePotentials t12.rel &
Au 2
H 1
End
geometry
convergence grad=1e-4
end
end input
eor
The key COREPOTENTIALS is used as block key and it has an argument ("t12.rel"). Consequently the continuation character (&) is used. Note that the order of DIRAC runs, to create the relativistic corepotentials file TAPE12, determines that in the key block to the CorePotentials key, the H atom must relate to the first section on TAPE12 and the Gold atom to the second section.