#! /bin/sh


# Example calculates expectation value of S^2 (<S^2>) of CuH+ in various
# symmetries, using unrestricted density functional theory. 

AMS_JOBNAME=first $AMSBIN/ams <<eor
System
  atoms
     Cu   0.0   0.0 0.0
     H    1.463 0.0 0.0
  end
  charge 1.0
end

Task SinglePoint

Engine ADF
  title calculate expectation value of S-squared
  basis
    core Small
    type TZP
  end
  spinpolarization 1.0
  symmetry Nosym
  unrestricted Yes
EndEngine

eor


AMS_JOBNAME=second $AMSBIN/ams <<eor
System
  atoms
     Cu   0.0 0.0 0.0
     H    0.0 0.0 1.463
  end
  charge 1.0
end

Task SinglePoint

Engine ADF
  title calculate expectation value of S-squared
  basis
    core Small
    type TZP
  end
  spinpolarization 1.0
  symmetry C(LIN)
  unrestricted Yes
EndEngine

eor


AMS_JOBNAME=third $AMSBIN/ams <<eor
System
  atoms
     Cu   0.0   0.0 0.0
     H    1.463 0.0 0.0
  end
  charge 1.0
end

Task SinglePoint

Engine ADF
  title calculate expectation value of S-squared
  basis
    core Small
    type TZP
  end
  spinpolarization 1.0
  symmetry C(S)
  unrestricted Yes
EndEngine

eor


AMS_JOBNAME=fourth $AMSBIN/ams <<eor
System
  symmetrize
  atoms
     Cu   0.0   0.0 0.0
     H    1.463 0.0 0.0
  end
  charge 1.0
end

Task SinglePoint

Engine ADF
  title calculate expectation value of S-squared
  basis
    core Small
    type TZP
  end
  spinpolarization -1.0
  unrestricted Yes
EndEngine

eor