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General Spin Restricted Open-Shell Configuration Interaction Singles (GS-ROCIS): Implementation of Spin-Orbit

Tiago Leyser da Costa Gouveia1, Lucas Lang2, Dimitrios Maganas1

  • 1Max-Planck-Institut für Kohlenforschung, Kaiser-Wilheim-Platz 1, Mülheim an der Ruhr 45470, Germany.

The Journal of Physical Chemistry. A
|September 30, 2025
PubMed

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