# Example: Excitation energies including spin-orbit coupling: AuH¶

Download AuH_analyse_exciso.run

Calculation of the excitation energies of AuH including spin-orbit coupling.

$ADFBIN/adf << eor Title [AuH] Atoms Au .0000 .0000 1.5238 H .0000 .0000 0.0000 End relativistic scalar zora Basis Type TZ2P Core None End symmetry C(7v) EPRINT SFO eig ovl END BeckeGrid quality good End Excitations lowest 40 End End input eor mv TAPE21 t21.frag rm logfile$ADFBIN/adf << eor
Title [AuH]
Atoms
Au .0000  .0000  1.5238  f=Frag
H .0000  .0000  0.0000  f=Frag
End
relativistic spinorbit zora
symmetry C(7v)
EPRINT
SFO eig ovl
END
BeckeGrid
quality good
End
Excitations
lowest 40
End
Fragments
Frag t21.frag
End
STCONTRIB
End input
eor


ADF can not handle ATOM and linear symmetries in excitation calculations. Therefore a subsymmetry is used, in this case symmetry C(7v).

A relatively small TZ2P basis set is used, which is not sufficient for excitations to Rydberg-like orbitals, one needs more diffuse functions.

The key STCONTRIB is used, which will give a composition of the spin-orbit coupled excitation in terms of singlet-singlet and singlet-triplet scalar relativistic excitations. In order to use the key STCONTRIB the scalar relativistic fragment should be the complete molecule.

For precision reasons the Beckegrid quality is set to good. One might also increase the ZlmFit quality for better accuracy

One needs to include the subkey SFO of the key EPRINT with arguments eig and ovl in order to get the SFO MO coefficients and SFO overlap matrix printed on standard output.