Example: Mössbauer with X2C: Hg compounds
*****************************************

"Download Hg_Mossbauer_X2C.run"

   #! /bin/sh


   # This example uses the relativistic spin-orbit coupled X2C method. By default
   # in ADF the electron density at the nuclei is calculated, no input key is
   # required. The electron density at the nuclei could be used for the
   # interpretation of isomer shifts in Mossbauer spectroscopy. Typically one needs
   # to perform a fit of the experimentally measured isomer shifts versus the
   # calculated electron densities. The absolute electron density at a nucleus
   # heavily depends on the accuracy of the basis set in the core region of this
   # nucleus, especially if relativistic effects are included. Important is to use
   # the same basis set, same exchange correlation functional, same numerical
   # accuracy, if electron densities at nuclei in different molecules are compared.
   # For the calculation of Mossbauer quadrupole splittings the key QTENS is
   # required This example calculates the compounds Hg, HgF, HgF2, HgF4, and HgCl2.


   AMS_JOBNAME=Hg_X2C $AMSBIN/ams <<eor
   System
     atoms
        Hg 0 0 0
     end
   end

   Task SinglePoint

   Engine ADF
     exactdensity
     basis
       core None
       type ZORA/DZ
     end
     nuclearmodel gaussian
     numericalquality good
     relativity
       level spin-orbit
       formalism X2C
     end
   EndEngine
   eor


   AMS_JOBNAME=HgF_X2C $AMSBIN/ams <<eor
   System
     atoms
        Hg 0 0 0
        F  0 0 2.007
     end
   end

   Task SinglePoint

   Engine ADF
     exactdensity
     basis
       core None
       type ZORA/DZ
     end
     nuclearmodel gaussian
     numericalquality good
     qtens
     relativity
       Level spin-orbit
       Formalism X2C
       SpinOrbitMagnetization NonCollinear
     end
     symmetry nosym
     unrestricted
   EndEngine
   eor


   AMS_JOBNAME=HgF2_X2C $AMSBIN/ams <<eor
   System
     atoms
        Hg 0 0  0
        F  0 0  1.914
        F  0 0 -1.914
     end
   end

   Task SinglePoint

   Engine ADF
     exactdensity
     basis
       core None
       type ZORA/DZ
     end
     nuclearmodel gaussian
     numericalquality good
     qtens
     relativity
       level spin-orbit
       formalism X2C
     end
   EndEngine
   eor


   AMS_JOBNAME=HgF4_X2C $AMSBIN/ams <<eor
   System
     atoms
        Hg  0     0     0
        F   0    -1.885 0
        F   0     1.885 0
        F  -1.885 0     0
        F   1.885 0     0
     end
   end

   Task SinglePoint

   Engine ADF
     exactdensity
     basis
       core None
       type ZORA/DZ
     end
     nuclearmodel gaussian
     numericalquality good
     qtens
     relativity
       level spin-orbit
       formalism X2C
     end
   EndEngine
   eor


   AMS_JOBNAME=HgCl2_X2C $AMSBIN/ams <<eor
   System
     atoms
        Hg 0 0  0
        Cl 0 0  2.252
        Cl 0 0 -2.252
     end
   end

   Task SinglePoint

   Engine ADF
     exactdensity
     basis
       core None
       type ZORA/DZ
     end
     nuclearmodel gaussian
     numericalquality good
     qtens
     relativity
       level spin-orbit
       formalism X2C
     end
   EndEngine
   eor
