Example: G_0W_0@PBE0 calculation: O3
************************************

"Download GW_O3.run"

   #! /bin/sh

   # GW calculation on Ozone. By default. The highest 5 occupied and lowest 5
   # unoccupied states are calculated.

   # We use an all-electron basis set since core-correlation effects are important
   # to capture all screening effects.

   # Since for a GGA reference poles of the self-energy will be close to the highest
   # (particle )QP solution, we use a hybrid reference. This shifts away the poles 
   # from the QP solution. We also use large imaginary time and imaginary frequency 
   # grids to ensure convergence of the QP energies despite the small HOMO-LUMO gap.

   $AMSBIN/ams << eor
   Symmetry
     SymmetrizeTolerance 0.001
   End

   System
     Atoms
         O      0.000000      0.000000      0.000000 
         O      1.086900      0.000000      0.660000 
         O     -1.086900      0.000000      0.660000 
     End
     Symmetrize Yes
   End

   task SinglePoint

   Engine adf
     Basis
       Core None
       Type TZ2P
     end

     NumericalQuality GOOD

     RIHartreeFock
       fitsetQuality Normal
     end

     MBPT
       nFrequency 18
       nTime 18
     end

     XC
       Hybrid PBE0
     end

     GW
        nstates 2
     END
   EndEngine
   eor
