#! /bin/sh
# GW calculation for Water. 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
# For H2O, PBE will be a suitable reference since it is only weakly correlated and the
# KS HOMO-LUMO gap will be reasonably large.
# RECOMMENDED: Good numerical quality
$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
RIHartreeFock fitsetQuality=Normal dependencyThreshold=1e-3
Dependency bas=1e-4
XC
GGA PBE
end
GW
nstates 3
END
EndEngine
eor