Example: POLTDDFT with hybrid functional: NH3¶

Download NH3_POLTDDFT.run

#!/bin/sh

# Calculation of damped complex polarizabilities of NH3 with POLTDDFT.
# A hybrid XC functionals is used.
# For hybrid functionals POLTDDFT wil use HDA (hybrid diagonal approximation).
# For speed reasons one should not use a too large value for CutOff.
# To further speed up HDA one can use the subkey HDA_fitted, as is 
# done in the second example.
# It is very important to use basis sets with specially made
# auxiliary fit sets available in $AMSHOME/atomicdata/ADF/POLTDDFT

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 POLTDDFT/TZP
  End

  XC
    Hybrid B3LYP
  End

  POLTDDFT
    KGrid 40.
    NGrid 1600
    FreqRange 0.02 20.02
    NFreq 1000
    Lifetime 0.075
    Cutoff 20.
  END
EndEngine
eor

AMS_JOBNAME=NH3_HDA_fited $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 POLTDDFT/TZP
  End

  XC
    Hybrid B3LYP
  End

  POLTDDFT
    KGrid 40.
    NGrid 1600
    FreqRange 0.02 20.02
    NFreq 1000
    Lifetime 0.075
    Cutoff 20.
    HDA_fitted
  END
EndEngine
eor