Example: Excitation energies including spin-orbit coupling: AuH

Download AuH_analyse_exciso.run

#! /bin/sh


# Calculation of the excitation energies of AuH including spin-orbit coupling.

# ADF can not handle ATOM and linear symmetries in excitation calculations.
# Therefore a subsymmetry is used, in this case symmetry C(7v).

# 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.


$ADFBIN/adf  <<eor
  Title [AuH]
  Atoms
   Au .0000  .0000  1.5238 
    H .0000  .0000  0.0000
  End
  relativistic scalar zora
  Basis
    Type TZ2P
    Core None
  End
  symmetry C(7v)
  EPRINT
    SFO eig ovl
  END
  BeckeGrid
    quality good
  End
  Excitations
    lowest 40
    nto
    sfoanalysis
    descriptors
  End
eor

mv TAPE21 t21.frag
rm logfile

$ADFBIN/adf <<eor
  Title [AuH]
  Atoms
   Au .0000  .0000  1.5238  f=Frag
    H .0000  .0000  0.0000  f=Frag
  End
  relativistic spinorbit zora
  symmetry C(7v)
  EPRINT
    SFO eig ovl
  END
  BeckeGrid
    quality good
  End
  Excitations
    lowest 40
    nto
    sfoanalysis
    descriptors
  End
  Fragments
    Frag t21.frag
  End
  STCONTRIB
eor
rm logfile TAPE21