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Sample directory: adf/e_Au2_ZORA/
Another relativistic geometry optimization, now with the ZORA formalism. The build-up is quite similar to the RelGO_AuH case: DIRAC calculations for the involved atoms to get relativistic core potentials, Create runs and finally the molecular optimization run. In between the Create runs and the molecular optimization run, a single-atom Spin-Orbit calculation is carried out. The Spin-Orbit corrections are not available in optimization calculations, so in the final molecular run, the scalar (ZORA) relativistic terms are used.
title Au relativistic spinorbit
integration 5.5
atoms
Au 0 0 0
end
fragments
Au t21.Au
end
XC
GGA Becke Perdew
end
Relativistic SpinOrbit ZORA
Corepotentials t12.rel
end input
eor
Since only one type of atom is used, the CorePotentials key can be used as simple key: the data block is not necessary since the program takes (by default) the first section on the TAPE12 file for the first (here: only) atom type in the calculation.
title Au2 relativistic optimization: scalar ZORA
integration 5.5
atoms Zmat
Au 0 0 0
Au 1 0 0 2.5
end
fragments
Au t21.Au
end
XC
GGA Becke Perdew
end
Relativistic scalar ZORA
CorePotentials t12.rel
geometry
convergence grad=1e-4
end
end input
eor
rm t12.rel t21*