#! /bin/sh


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

# ADF can not handle ATOM and linear symmetries in excitation calculations.
# In case of linear symmetries ADF will automatically use a 
# a subsymmetry, in this case symmetry C(7v).
# In the excitation part of the output the symmetry labels are those of C(LIN) in this case.

# 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.


AMS_JOBNAME=scalar $AMSBIN/ams <<eor
System
  atoms
     Au 0.0000  0.0000  1.5238
     H  0.0000  0.0000  0.0000
  end
end

Task SinglePoint

Engine ADF
  beckegrid
    quality good
  end
  eprint
    sfo eig ovl
  end
  excitations
    descriptors
    lowest 40
    nto
    sfoanalysis
    esestdm
  end
  print SOMATRIX
  sopert
  end
  basis
    type TZ2P
    core None
    CreateOutput Yes
  end
EndEngine
eor



AMS_JOBNAME=spinorbit $AMSBIN/ams <<eor
System
  atoms
     Au 0.0000  0.0000  1.5238  adf.f=Frag
     H  0.0000  0.0000  0.0000  adf.f=Frag
  end
end

Task SinglePoint

Engine ADF
  beckegrid
    quality good
  end
  eprint
    sfo eig ovl
  end
  excitations
    descriptors
    lowest 40
    nto
    sfoanalysis
    esestdm
  end
  fragments
     Frag scalar.results/adf.rkf
  end
  relativity
    level spin-orbit
  end
  stcontrib
EndEngine
eor