#!/bin/sh
# For the ESR g-tensor and D-tensor (zero-field splitting, ZFS) the effect of
# spin-orbit coupling is important. For the ESR A-tensor and Q-tensor (EFG)
# spin-orbit coupling is less important.
# In this example first spin-orbit coupling is taken into account
# perturbatively. Next spin-orbit coupling is taken into account self-
# consistent, using the COLLINEAR keyword.
# 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 ADF calculation the A-tensor (block key ESR) is calculated
# without the effect of spin-orbit coupling included. The zero-field splitting
# (key ZFS) is calculated by including spin-orbit coupling perturbatively.
"$ADFBIN/adf" <