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On the accuracy of one-component pseudopotential spin-orbit calculations
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10.1063/1.2072927
/content/aip/journal/jcp/123/16/10.1063/1.2072927
http://aip.metastore.ingenta.com/content/aip/journal/jcp/123/16/10.1063/1.2072927

Figures

Image of FIG. 1.
FIG. 1.

Second-order spin-orbit hole polarization and relaxation diagrams for the “hole problem.”

Image of FIG. 2.
FIG. 2.

Third-order spin-orbit hole polarization diagrams for the “hole problem” (first part).

Image of FIG. 3.
FIG. 3.

Third-order spin-orbit hole polarization diagrams for the “hole problem” (second part).

Image of FIG. 4.
FIG. 4.

“Ground-state correlation” (Ref. 8) diagrams for the “hole problem.”

Tables

Generic image for table
Table I.

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 .

Generic image for table
Table II.

SOPPs extracted for iodine. All of them have the form .

Generic image for table
Table III.

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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/content/aip/journal/jcp/123/16/10.1063/1.2072927
2005-10-25
2014-04-19
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: On the accuracy of one-component pseudopotential spin-orbit calculations
http://aip.metastore.ingenta.com/content/aip/journal/jcp/123/16/10.1063/1.2072927
10.1063/1.2072927
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