#!/bin/sh

# Example shows a Hartree-Fock frequency calculation with an accurate basis set.

# The 'DEPENDENCY' key is set to 1e-4. Note that for hybrids and Hartree-Fock
# the dependency key is always set. The default value in that case is 4e-3. By
# explicitly setting the 'DEPENDENCY' key we can use a lower value, which is
# possible in this case. One should check that the results remain reliable if
# one uses a smaller value for the 'DEPENDENCY' key.


# 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

adddiffusefit
dependency bas=1e-4
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

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

adddiffusefit
dependency bas=1e-4
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

geometry
 frequencies Symm=True
end

eor
rm TAPE21 logfile