Second-order spin-orbit hole polarization and relaxation diagrams for the “hole problem.”
Third-order spin-orbit hole polarization diagrams for the “hole problem” (first part).
Third-order spin-orbit hole polarization diagrams for the “hole problem” (second part).
“Ground-state correlation” (Ref. 8) diagrams for the “hole problem.”
Total SO splitting obtained for iodine via a four-component single-excitation DC-SO-CI and a DC-HF calculation. and denote the energy of the highest occupied virtual bispinor in the SO-CI space, respectively, for the ungerade symmetry and the gerade symmetry .
SOPPs extracted for iodine. All of them have the form .
Comparison of the total SO splittings calculated for iodine at the SO-CI level (using current, explicitly and implicitly extracted SOPPs) and at the four-component all-electron level.
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