Dear Gregor,
the hyperfine coupling should be multiplied by the number
of unpaired electrons (2*S_z). It also assumes I=1/2.
In the past I checked that GIPAW yields the same results of ORCA
and Gaussian for molecules in the case S = I = 1/2. I can re-check that.
Best.
Davide
On 12/18/20 10:22 AM, Gregor Mali wrote:
Hello.
Isotropic hyperfine coupling constants A_iso, calculated by QE-GIPAW, can differ
by a large factor from A_iso, obtained by Orca. The factor depends on the number
of unpaired electrons in the unit cell (used in QE) and in the cluster model
(used in Orca). In Orca, A_iso is proportional to spin-density at the position
of a nucleus divided by <S_z>. <S_z> is the maximum value of the z component.
What is the definition of A_iso in QE-GIPAW? Is it perhaps proportional
to spin-density multiplied by S(S+1)/<S_z>?
Thanks in advance!
Gregor Mali
National Institute of Chemistry
Ljubljana, Slovenia
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