#!/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