#! /bin/sh
# Calculation of normal modes is requested by specifying in the AMS input:
# Properties
# NormalModes Yes
# End
# ADF will compute the Hessian analytically if possible.
# If the Hessian cannot be computed analytically, numerical differentiation
# will atuomatically be used.
# A good quality is specified for the numerical Becke integration to be sure of
# reliable results. In general, it seems advisable to use high accuracy for
# heavy nuclei at the moment, whereas default integration accuracy is usually
# sufficient for light atoms. The precision of the fit may be improved with the
# ZlmFit block keyword.
$AMSBIN/ams <<eor
System
Symmetrize
atoms
N -1.3 0.0 0.0
C 0.0 0.0 0.0
end
charge -1
end
Task SinglePoint
Properties
NormalModes Yes
End
Engine ADF
title CN
beckegrid
quality good
end
basis
type DZ
core None
CreateOutput Yes
end
xc
lda Xonly
end
EndEngine
eor