AuH: Scalar-Relativistic Optimization

Sample directory: adf/RelGO_AuH/

A simple geometry optimization using the scalar relativistic option, implying that relativistic core potentials must be generated first (dirac).

$ADFBIN/dirac -n1 < $ADFRESOURCES/Dirac/H
$ADFBIN/dirac -n1 < $ADFRESOURCES/Dirac/Au.4d

mv TAPE12 t12.rel

The optimization run is now straightforward (after having created the relativistic basic atoms, not shown here).

$ADFBIN/adf << eor
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 &
H 1
Au 2
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.