Example: qsGW with frozen core: Br2
***********************************

"Download qsGW_Br2_frozenCore.run"

   #!/bin/sh

   # Standard qsGW calculation using the frozen core approximation in the
   # correlation part. An all electron basis set is required.
   # The execution time will roughly stay the same, but numerical convergence
   # is better since problems with analytical continuation of core states
   # are completely avoided. The frozen core approximation only affects the
   # correlation part of the self-energy.
   # The number of core states are being chosen using a default scheme. 
   # For Br, the frozen core is Argon.
   # Symmetry NOSYM is required in case of MBPT%frozencore

   # Note that the used DZ basis set is too small to get accurate results.
   # Recommended is to use at least TZ2P.

   $AMSBIN/ams << eor
   System
     Atoms
       Br 0.0000 0.0000 0.0000
       Br 0.0000 0.0000 2.2811
     End
     Symmetrize Yes
   End

   task SinglePoint

   Engine adf
     Basis
       Core None
       Type DZ
     End
     symmetry nosym
     XC
        hartreefock
     end
     MBPT
        frozenCore True
     End
     numericalQuality Good
     GW
        selfconsistency qsGW
     END
   EndEngine
   eor
