#!/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