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) EPRINT SFO eig ovl END 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) EPRINT SFO eig ovl END 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.
Starting from ADF2008.01 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.
