#! /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.
# A large basis set is recommended for relatively well converged QP energies.
# With the 5Z GTO type basis set, we expect the QP energies to be converged
# within 0.1 eV.
# Fot this example we will use the GGA PBE.
# This is NOT a recommended starting point for a G0W0 calculation.
# However, the eigenvalue-only self-consistency removes most of the
# starting point dependence of the functional.
# Thererfore, PBE is a reasonable choice.
# RECOMMENDED: VeryGood numerical quality,
# especially in self-consistent GW calculations.
# We calculate the auxiliary fit set from products of primary basis functions.
# When the primary basis contains functions with angular momenta of l=5, like
# the cc-pV5Z one, we need functions in the fit with angular momenta of l=10.
# Building the auxiliary basis from fit functions ensures this.
$AMSBIN/ams << eor
Symmetry
SymmetrizeTolerance 0.001
End
System
Atoms
Ne 0.0 0.0 0.0
End
Symmetrize Yes
End
task SinglePoint
Engine band
Basis
Core None
Type GTO/CC-PVTZ
end
NumericalQuality VeryGood
Dependency
AllowBasisDependency True
basis 1e-4
End
RIHartreeFock
DependencyCoreRange 0.0
FitGenerationDetails
Method FromBasisProducts
OneCenterDependencyThreshold 1e-08
End
FitSetQuality FromBasisProducts
End
SoftConfinement
Quality Excellent
End
relativity
level None
End
usesymmetry False
XC
gga PBE
end
GW
nStates 3
selfconsistency evGW
END
EndEngine
eor