#!/bin/sh
# This example calculates the ESR g-tensor and A-tensor for HgF. In this example
# first spin-orbit coupling is taken into account perturbatively.
# Note that an all-electron calculation is carried out. This is relevant for the
# computation of the A-tensor, the nuclear magnetic dipole hyperfine
# interaction, where an accurate value of the spin-polarization density at the
# nucleus is important. For the g-tensor this plays a minor role. However, for
# the g-tensor calculation that includes spin-orbit coupling perturbatively, all
# electron basis sets are necessary.
# In the first example the module nmr calculates the g-tensor (subkey GFACTORS)
# using spin-orbit coupling and the external magnetic field as perturbation.
AMS_JOBNAME=HgF $AMSBIN/ams <