#! /bin/sh
# G3W2 calculation H2O.
# G3W2 is a GW calculation plus a perturbative second-order statically
# screened exchange correction (second order expansion in the self-energy).
# Note, that there the self-energy is always static.
# Only a second-order screened exchange correction
# is evaluated after the GW calculation is completed.
$AMSBIN/ams << eor
Symmetry
SymmetrizeTolerance 0.001
End
System
Atoms
O 2.220871067 0.026716792 0.000620476
H 2.597492682 -0.411663274 0.766744858
H 2.593135384 -0.449496183 -0.744782026
End
Symmetrize Yes
End
task SinglePoint
Engine adf
Basis
Core None
Type TZ2P
end
NumericalQuality GOOD
Symmetry nosym
XC
hartreefock
end
GW
selfenergy G3W2
nstates 1
END
EndEngine
eor