#! /bin/sh


$ADFBIN/adf  <<eor
Title Ne

Atoms
  Ne .0000  .0000  0.0000
End

Basis
 Type QZ4P
End

relativistic scalar zora

symmetry d(8h)

NumericalQuality Good

xc
 model SAOP
end

Excitations
 lowest 8
End

ModifyExcitation
 UseOccupied
  A1.g 1
 SubEnd
 UseScaledZORA
END

eor

mv TAPE21 Fragmod.t21
rm logfile

$ADFBIN/adf -n1 <<eor
Title Ne spin-orbit

Atoms
  Ne .0000  .0000  0.0000  f=Frag
End

relativistic spinorbit zora

symmetry d(8h)

xc
 model SAOP
end

NumericalQuality Good

Excitations
 alsorestricted
 lowest 11
End

ModifyExcitation
 UseOccupied
  E1/2.g 1
 SubEnd
 UseScaledZORA
END

Fragments
 Frag Fragmod.t21
End

STCONTRIB

eor

mv TAPE21 Excitationsmod.t21
rm logfile

$ADFBIN/adf  <<eor
Title Ne

Atoms
  Ne .0000  .0000  0.0000
End

Basis
 Type QZ4P
End

relativistic scalar zora

symmetry d(8h)

NumericalQuality Good

xc
 model SAOP
end

Excitations
 lowest 8
End

SelectExcitation
 UseOccupied
  A1.g 1
 SubEnd
 UseScaledZORA
END

eor

mv TAPE21 Fragsel.t21
rm logfile

$ADFBIN/adf -n1 <<eor
Title Ne spin-orbit

Atoms
  Ne .0000  .0000  0.0000  f=Frag
End

relativistic spinorbit zora

symmetry d(8h)

xc
 model SAOP
end

NumericalQuality Good

Excitations
 alsorestricted
 lowest 11
End

SelectExcitation
 UseOccupied
  E1/2.g 1
 SubEnd
 UseScaledZORA
END

Fragments
 Frag Fragsel.t21
End

STCONTRIB

eor

mv TAPE21 Excitationssel.t21
rm logfile