#!/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