#! /bin/sh
# Calculation of the excitation energies of AgI including spin-orbit coupling in
# a perturbative way.
# ADF can not handle ATOM and linear symmetries in excitation calculations.
# Therefore a subsymmetry is used, in this case symmetry C(7v).
# For such a small molecule, a relatively small TZ2P basis set is used, which is
# not sufficient for excitations to Rydberg-like orbitals, one needs more
# diffuse functions. For larger molecules a TZ2P basis set is in most cases
# sufficient. In that case one might even consider smaller basis sets.
# The key SOPERT is included in scalar relativistic ZORA calculations of
# excitation energies. First scalar relativistic TDDFT calculations are
# performed to determine the lowest 60 singlet-singlet and singlet-triplet
# excited states and the spin-orbit coupling operator is applied to these
# single-group excited states to obtain the excitation energies with spin-orbit
# coupling effects included.
$ADFBIN/adf <<eor
Title [AgI]
Atoms
Ag .0000 .0000 2.5446
I .0000 .0000 0.0000
End
relativistic scalar zora
symmetry C(7v)
Excitations
lowest 60
End
SOPERT
End
NumericalQuality Good
Basis
Type TZ2P
Core None
End
eor
rm logfile TAPE21