#! /bin/sh
# Sometimes spurious imaginary frequencies are calculated where one would expect
# a very low (nearly zero) frequency. Most frequently this happens when there is
# a barrier-free rotation of, for example, methyl groups. The VibrationalAnalysis
# task (using ModeRefinement) allows one to rescan calculated frequencies in order
# to find out if they were calculated accurately.
# In this example analytical frequencies are calculated. Next recalculation of
# certain NH3 frequencies are performed by scanning along normal modes from a
# restart file. In this calculation the frequencies are calculated numerically
# with finite displacements using symmetry.
AMS_JOBNAME=NH3 $AMSBIN/ams <