#!/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