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

Download AuH_analyse_exciso.run

#! /bin/sh

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

# 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.

AMS_JOBNAME=scalar $AMSBIN/ams <<eor System atoms Au 0.0000 0.0000 1.5238 H 0.0000 0.0000 0.0000 end end Task SinglePoint Engine ADF beckegrid quality good end eprint sfo eig ovl end excitations descriptors lowest 40 nto sfoanalysis end basis type TZ2P core None CreateOutput Yes end symmetry C(7v) EndEngine eor AMS_JOBNAME=spinorbit$AMSBIN/ams <<eor
System
atoms
end
end

beckegrid
quality good
end
eprint
sfo eig ovl
end
excitations
descriptors
lowest 40
nto
sfoanalysis
end
fragments