#!/bin/sh
# Example shows a calculation of the Raman spectrum of HI
# with a scalar relativistic ZORA and a spin-orbit coupled ZORA Hamiltonian.
# Note that used basis set is too small to get accurate results.
# == scalar relativistic ZORA ==
# 3 calculations are performed.
# First a scalar relativistic geometry optimization is performed
# and analytical frequencies are calculated. This calculation produces a restart file,
# which is used in the second and third alculation as input for the Raman calculation.
# The FreqRange keyword is used to calculate Raman intensities for a range of frequencies only.
# In the second calculation RESPONSE is used and in the third calculation AORESPONSE.
AMS_JOBNAME=SR $AMSBIN/ams <