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

#! /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