#!/bin/sh

# Calculation of the spin-orbit (SO) coupled excitation energies of H2O using the 
# Hybrid Diagonal Approximation (HDA).
# Relevant in case hybrid XC functionals are used.
# For HDA icw SO symmetry NOSYM is required.
# For speed reasons one should not use a too large value for HDA_CutOff.

AMS_JOBNAME=H2O_SO $AMSBIN/ams << eor
System
  atoms
     O   0.000000    0.000000    0.000000
     H   0.000000    0.759062   -0.587729
     H   0.000000   -0.759062   -0.587729
  end
end

Task SinglePoint

Engine ADF
  Basis
   Type TZP
  End

  Symmetry NOSYM

  relativity
    level spin-orbit
    formalism ZORA
  end

  XC
    Hybrid B3LYP
  End

  Excitations
    lowest 50
    HDA
    HDA_CutOff 40.0
  END
EndEngine
eor