Example: Numerical Frequencies, accurate Hartree-Fock: H2O¶

Download H2O_HF_freq.run

#!/bin/sh

# Example shows a Hartree-Fock frequency calculation with an accurate basis set.
# Note that numerical issues may be present in ADF with large basis sets icw
# Hartree-Fock or (range-separated) (meta-)hybrids.
# An RIHartreeFock  VeryGood fit set is recommended in those cases.

# First a geometry optimization is performed.


AMS_JOBNAME=GO $AMSBIN/ams <<eor
System
  atoms
     O         0.000000    0.000000   -0.007124
     H         0.000000    0.751933    0.556531
     H         0.000000   -0.751933    0.556531
  end
end

Task GeometryOptimization

Engine ADF
  title accurate HF geometry optimization with large QZ4P basis set
  basis
    type QZ4P
    core None
  end
  numericalquality Good
  rihartreefock
    quality verygood
  end
  xc
    hartreefock
  end
EndEngine
eor


# Next the frequency calculation is done.


AMS_JOBNAME=Freq $AMSBIN/ams <<eor

LoadSystem 
  File GO.results/adf.rkf
End

Task SinglePoint

Properties
  NormalModes Yes
End

Engine ADF
  title accurate HF frequency calculation with large QZ4P basis set
  basis
    type QZ4P
    core None
  end
  numericalquality Good
  rihartreefock
    quality verygood
  end
  xc
    hartreefock
  end
EndEngine
eor