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.


$ADFBIN/adf <<eor
title accurate HF geometry optimization with large QZ4P basis set
basis
 type QZ4P
 core None
end

ATOMS
    O         0.000000    0.000000   -0.007124
    H         0.000000    0.751933    0.556531
    H         0.000000   -0.751933    0.556531
END

NumericalQuality Good
xc
 hartreefock
end
rihartreefock
 quality verygood
end

geometry
end

eor
rm logfile
mv TAPE21 t21


# Next the frequency calculation is done. A restart is used to pick up the
# excited state geometry of the previous calculation. The orbitals are not read
# from the restart file (subkey NoOrb in the restart key). Also the fit
# coefficients are not read from the restart file (subkey NoSCF in the restart
# key).


$ADFBIN/adf <<eor
title accurate HF frequency calculation with large QZ4P basis set
Restart 
   File t21 
   noscf True
   noorb True
end
basis
 type QZ4P
 core None
end

ATOMS
    O         0.000000    0.000000   -0.007124
    H         0.000000    0.751933    0.556531
    H         0.000000   -0.751933    0.556531
END

NumericalQuality Good
xc
 hartreefock
end
rihartreefock
 quality verygood
end

geometry
 frequencies Symm=True
end

eor
rm TAPE21 logfile