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Calculation of zero-field splitting
is there a way to calculate the dipolar tensor (spin-spin dipole-dipole interaction) for a triplet state in FIREFLY? I would like to know the orientation of the main axes of this tensor. The aim is to calculate the populations of the triplet sublevels produced by SOC from an excited singlet state to these triplet states.
Fri Jun 7 '19 1:55pm
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