Example: HDA excitation energies: NH3¶

Download NH3_HDA.run

#!/bin/sh

# Calculation of the excitation energies of NH3 using the
# Hybrid Diagonal Approximation (HDA).
# Relevant in case hybrid XC functionals are used.
# For speed reasons one should set a (not so large) value for HDA_CutOff.

AMS_JOBNAME=NH3 $AMSBIN/ams << eor
System
  symmetrize
  atoms
     N   0.000000    0.000000    0.000000
     H   0.956305    0.000000    0.292372
     H  -0.478152    0.828184    0.292372
     H  -0.478152   -0.828184    0.292372
  end
end

Task SinglePoint

Engine ADF
  Basis
    Type TZP
  End 

  XC
    Hybrid B3LYP
  End

  Excitations
    Allowed
    lowest 21
    HDA
    HDA_CutOff 40.0 [eV]
  End
EndEngine
eor