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.


$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