#! /bin/sh
# In this example we perform a geometry optimization immediately followed by
# calculation of frequencies. This is done by setting the task to
# GeometryOptimization and by requesting the normal modes in Properties block
# Note: when using this feature, one might improve the precision if one uses
# NumericalQuality Good. In order to save time this is not done in this example.
$AMSBIN/ams <<eor
System
atoms
C 0.0 0.0 0.0
H 0.6264250420707439 0.6264250420707439 0.6264250420707439
H 0.6264250420707439 -0.6264250420707439 -0.6264250420707439
H -0.6264250420707439 0.6264250420707439 -0.6264250420707439
H -0.6264250420707439 -0.6264250420707439 0.6264250420707439
end
end
Task GeometryOptimization
GeometryOptimization
Convergence
Gradients 1E-4
End
End
Properties
NormalModes Yes
End
Engine ADF
basis
type TZP
core None
end
EndEngine
eor