Example: Excitation energies including spin-orbit coupling: AuH¶

#! /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