Example: ESR, X2C and RA-X2C: PdH
*********************************

"Download PdH_ESR_X2C.run"

   #! /bin/sh


   # This example calculates the ESR A-tensor and g-tensor of PdH, using the X2C
   # and RA-X2C relativistic methods. Four calculations are performed:
   # - Scalar relativistic X2C open shell spin-restricted
   # - Scalar relativistic RA-X2C open shell spin-restricted
   # - Spin-Orbit relativistic X2C spin-unrestricted collinear
   # - Spin-Orbit relativistic RA-X2C spin-unrestricted collinear

   # The spin-orbit coupled spin-unrestricted calculation is performed using the
   # collinear approximation, symmetry NOSYM is required in that case. A finite
   # nucleus is used, which will be important for the calculated A-tensor,
   # especially for heavy nuclei.

   # == Scalar relativistic X2C open shell spin-restricted ==

   AMS_JOBNAME=X2C_SR $AMSBIN/ams <<eor
   System
     atoms
        Pd 0 0 0
        H  0 0 1.529
     end
   end

   Task SinglePoint

   Engine ADF
     esr
     end
     basis
       core None
       type QZ4P
     end
     nuclearmodel gaussian
     relativity
       level scalar
       formalism X2C
     end
     spinpolarization 1
     unrestricted
   EndEngine
   eor

   # == Scalar relativistic RA-X2C open shell spin-restricted ==

   AMS_JOBNAME=RAX2C_SR $AMSBIN/ams <<eor
   System
     atoms
        Pd 0 0 0
        H  0 0 1.529
     end
   end

   Task SinglePoint

   Engine ADF
     esr
     end
     basis
       core None
       type QZ4P
     end
     nuclearmodel gaussian
     relativity
       level scalar
       formalism RA-X2C
     end
     spinpolarization 1
     unrestricted
   EndEngine
   eor

   # == Spin-Orbit relativistic X2C spin-unrestricted collinear ==

   AMS_JOBNAME=X2C_SO $AMSBIN/ams <<eor
   System
     atoms
        Pd 0 0 0
        H  0 0 1.529
     end
   end

   Task SinglePoint

   Engine ADF
     esr
     end
     basis
       core None
       type QZ4P
     end
     nuclearmodel gaussian
     relativity
       level spin-orbit
       formalism X2C
       SpinOrbitMagnetization collinear
     end
     symmetry nosym
     unrestricted
   EndEngine
   eor

   # == Spin-Orbit relativistic RA-X2C spin-unrestricted collinear ==

   AMS_JOBNAME=RAX2C_SO $AMSBIN/ams <<eor
   System
     atoms
        Pd 0 0 0
        H  0 0 1.529
     end
   end

   Task SinglePoint

   Engine ADF
     esr
     end
     basis
       core None
       type QZ4P
     end
     nuclearmodel gaussian
     relativity
       level spin-orbit
       formalism RA-X2C
       SpinOrbitMagnetization collinear
     end
     symmetry nosym
     unrestricted
   EndEngine
   eor
