#! /bin/sh
# GW calculation of Toluene. 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 to catpure all screening effects.
# since we are interested in an accurate QP HOMO-LUMO gap, we use the aug-TZ2P
# basis set. To ensure numerical stability, we swtich on the dependency key.
# We also use large imaginary time and imaginary frequency
# grids to ensure convergence of the QP energies despite the small HOMO-LUMO gap.
$AMSBIN/ams << eor
Symmetry
SymmetrizeTolerance 0.001
End
System
Atoms
C 4.555420 5.661760 4.489060
C 4.584960 2.843420 4.498910
C 3.378760 3.548270 4.498890
C 3.359200 4.943960 4.500070
C 5.758650 4.948670 4.502800
C 5.789840 3.550210 4.500330
H 4.622340 1.760920 4.495600
H 3.631910 7.321310 4.523190
H 2.474610 2.963630 4.498170
H 2.384290 5.419790 4.496670
H 6.695040 5.492670 4.498160
H 6.727200 3.021210 4.497160
O 4.537700 7.024010 4.500450
End
Symmetrize Yes
End
task SinglePoint
Engine adf
Basis
Core None
Type AUG/ATZ2P
end
Symmetry nosym
NumericalQuality Good
Dependency bas=1e-03
MBPT
FitsetQuality Normal
nFrequency 16
nTime 16
end
XC
GGA PBE
end
GW
END
Relativity
Level None
End
EndEngine
eor