Example: Calculation of S2: CuH+
********************************

"Download CuH+_S-squared.run"

   #! /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
