#! /bin/sh


AMS_JOBNAME=Fragmod $AMSBIN/ams <<eor
System
  atoms
     Ne .0000  .0000  0.0000
  end
end

Task SinglePoint

Engine ADF
  title Ne
  excitations
    lowest 8
  end
  modifyexcitation
    useoccupied
       A1.g 1
    end
    usescaledzora
  end
  basis
    type QZ4P
    CreateOutput Yes
  end
  numericalquality Good
  relativity
    level scalar
    formalism ZORA
  end
  symmetry d(8h)
  xc
    model SAOP
  end
EndEngine
eor


AMS_JOBNAME=Excitationsmod $AMSBIN/ams <<eor
System
  atoms
     Ne .0000  .0000  0.0000  adf.f=Frag
  end
end

Task SinglePoint

Engine ADF
  title Ne spin-orbit
  excitations
    alsorestricted
    lowest 11
  end
  fragments
     Frag Fragmod.results/adf.rkf
  end
  modifyexcitation
    useoccupied
       E1/2.g 1
    end
    usescaledzora
  end
  numericalquality Good
  relativity
    level spin-orbit
    formalism ZORA
  end
  stcontrib
  symmetry d(8h)
  xc
    model SAOP
  end
EndEngine
eor


AMS_JOBNAME=Fragsel $AMSBIN/ams <<eor
System
  atoms
     Ne .0000  .0000  0.0000
  end
end

Task SinglePoint

Engine ADF
  title Ne
  excitations
    lowest 8
  end
  basis
    type QZ4P
    CreateOutput Yes
  end
  numericalquality Good
  relativity
    level scalar
    formalism ZORA
  end
  selectexcitation
    useoccupied
       A1.g 1
    end
    usescaledzora
  end
  symmetry d(8h)
  xc
    model SAOP
  end
EndEngine
eor


AMS_JOBNAME=Excitationssel $AMSBIN/ams <<eor
System
  atoms
     Ne .0000  .0000  0.0000  adf.f=Frag
  end
end

Task SinglePoint

Engine ADF
  title Ne spin-orbit
  excitations
    alsorestricted
    lowest 11
  end
  fragments
     Frag Fragsel.results/adf.rkf
  end
  numericalquality Good
  relativity
    level spin-orbit
    formalism ZORA
  end
  selectexcitation
    useoccupied
       E1/2.g 1
    end
    usescaledzora
  end
  stcontrib
  symmetry d(8h)
  xc
    model SAOP
  end
EndEngine
eor