Example: G0W0@PBE0 calculation: Phenol¶

Download GW_Phenol.run

#! /bin/sh

# GW calculation of Toluene. By default, the highest occupied and lowest
# unoccupied state are calculated. We use an all-electron basis set 
# since core-correlation effects are important to capture 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 switch on the dependency key.

# We also use imaginary time and imaginary frequency grids of 16 points each.
# Note, that PBE is not a recommended starting point (better hybrid PBE0).
# Also note, that Good fitsetQuality is recommended

$AMSBIN/ams << eor

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

  NumericalQuality Good
  Dependency bas=1e-03

  MBPT
    FitsetQuality Normal
    nFrequency 16
    nTime 16
    Dependency
  end

  XC
    GGA PBE
  end

  GW
  END

  Relativity
    Level None
  End
EndEngine
eor