#! /bin/sh
# Calculation of the excitation energies of AuH including spin-orbit coupling.
# ADF can not handle ATOM and linear symmetries in excitation calculations.
# In case of linear symmetries ADF will automatically use a
# a subsymmetry, in this case symmetry C(7v).
# In the excitation part of the output the symmetry labels are those of C(LIN) in this case.
# 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 <