#!/bin/sh
# You calculate Electron Spin Resonance properties with the keywords ESR and
# QTENS. ESR is a block-type key and is used to compute the G-tensor or the
# Nuclear Magnetic Dipole Hyperfine interaction. QTENS is a simple key and
# invokes the computation of the Nuclear Electric Quadrupole Hyperfine
# interaction.
# Proper usage of the key ESR requires that you do one of the following:
# (a) A Spin-Orbit calculation, spin-restricted, with exactly one unpaired
# electron, or
# (b) A Spin-Orbit calculation, spin-unrestricted in the collinear
# approximation, or
# (c) No Spin-Orbit terms and spin-unrestricted.
# In case (a) and (b) you obtain the G-tensor. In case (b) and (c) you get the
# Magnetic Dipole Hyperfine interaction.
# Note: in case (a) the program also prints a Magnetic Dipole Hyperfine
# interaction data, but these have then been computed without the terms from the
# spin-density at the nucleus. Note: in case (b) and (c) one can have more than
# one unpaired electron. Note: in case (b) one has to use symmetry NOSYM.
# Five calculations are performed:
# - Scalar relativistic spin-restricted
# - Scalar relativistic open shell spin-restricted
# - Scalar relativistic spin-unrestricted
# - Spin-Orbit relativistic spin-restricted
# - Spin-Orbit relativistic spin-unrestricted collinear
# First a scalar relativistic spin-restricted calculation is performed. The
# results of this calculation are used as a fragment in the next spin-
# unrestricted calculation, using only 0 SCF iterations, which is a way to get
# the scalar relativistic spin-restricted open shell result for the magnetic
# dipole hyperfine interaction.
AMS_JOBNAME=TiF3_SR $AMSBIN/ams <