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