AuH: excitation energies including spin-orbit coupling

Sample directory: adf/AuH_analyse_exciso/

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)
integration 6.0
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)
integration 6.0
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.