# Example: ESR g-tensor, A-tensor, perturbative spin-orbit coupling: HgF¶

Download ESR_HgF_2der.run

#!/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 $AMSBIN/ams <<eor System atoms Hg 0.0 0.0 0.0 F 0.0 0.0 2.804 end end Task SinglePoint Engine ADF beckegrid quality verygood end basis core None type TZ2P end relativity level scalar formalism ZORA end save TAPE21 TAPE10 scf converge 1e-7 1e-7 iterations 500 end spinpolarization 1 symmetry NoSym unrestricted usespcode xc gga PBE end EndEngine eor$AMSBIN/nmr <<eor
tape10file HgF.results/TAPE10
nmr
gfactors
u1k best
out iso tens
end
eor

# In the second example the module cpl calculates the A-tensor (key HYPERFINE)
# using spin-orbit coupling and the nuclear magnetic field as perturbation. Note
# that one needs to set the SCF convergence criterium to a small value. For an
# accurate calculation of the A-tensor one needs a very large basis set in the
# core region (especially tight s-functions), especially for heavy nuclei. If
# one has such a large basis set in the core region, one can also see an effect
# of using a finite size of the nucleus instead of a point nucleus. Such large
# basis sets can be found for some elements in $AMSRESOURCES/ADF/ZORA/jcpl, which # are basis sets especially designed for ESR A-tensor and NMR spin-spin coupling # calculations. AMS_JOBNAME=HgF_jcpl$AMSBIN/ams <<eor
System
atoms
Hg        0.0 0.0 0.0
F         0.0 0.0 2.804
end
end

beckegrid
quality verygood
end
basis
PerAtomType Symbol=Hg File=ZORA/jcpl/Hg
PerAtomType Symbol=F  File=ZORA/jcpl/F
end
nuclearmodel Gaussian
relativity
level scalar
formalism ZORA
end
scf
converge 1e-7 1e-7
iterations 500
end
spinpolarization 1
symmetry NoSym
unrestricted
usespcode
xc
gga PBE
end
EndEngine
eor

\$AMSBIN/cpl <<eor