# Example: Excitation energies perturbative spin-orbit coupling: AgI¶

Download AgI_asoexcit.run

#! /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.

\$AMSBIN/ams <<eor
System
atoms
Ag 0.0000  0.0000  2.5446
I  0.0000  0.0000  0.0000
end
end

title [AgI]
excitations
lowest 60
end
basis
type TZ2P
core None
CreateOutput Yes
end
numericalquality Good
sopert
end
symmetry C(7v)
EndEngine

eor