Example: RPASOX@PBE0 calculation: H2O¶

#! /bin/sh

$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
  symmetry nosym
  Basis
    Core None
    Type TZ2P
  end
  NumericalQuality GOOD    
  Relativity
    Level None
  End
  XC
    hybrid pbe0
    RPASOX
  end
EndEngine
eor