#! /bin/sh


# The scalar relativistic ZORA, scalar relativistic X2C, and scalar relativistic
# RA-X2C are compared in this example for the bond dissociation energy of HgI2
# in Hg and I2. The division between scalar and spin-orbit relativistic effects
# is somewhat arbitrary and depends on the method of separation. Thus the scalar
# relativistic results of X2C and RA-X2C will be different even in the basis set
# limit. However, the differences for bond energies are not so large. The
# results for scalar relativistic ZORA are often closer to scalar relativistic
# RA-X2C, than to scalar relativistic X2C.

for f in "ZORA" "X2C" "RA-X2C"
do

AMS_JOBNAME=HgI2_$f $AMSBIN/ams <<eor
System
  atoms
     Hg 0 0  0
     I  0 0  2.554
     I  0 0 -2.554
  end
end

Task SinglePoint

Engine ADF
  basis
    core None
    type ZORA/DZ
  end
  numericalquality good
  relativity
    level scalar
    formalism $f
  end
  xc
    gga bp86
  end
EndEngine
eor

AMS_JOBNAME=I2_$f $AMSBIN/ams <<eor
System
  atoms
     I  0 0  1.333
     I  0 0 -1.333
  end
end

Task SinglePoint

Engine ADF
  basis
    core None
    type ZORA/DZ
  end
  numericalquality good
  relativity
    level scalar
    formalism $f
  end
  xc
    gga bp86
  end
EndEngine
eor

done