June 24, 2026 Software Open Access

Patzschke, Michael

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    "description": "<p>This python script allows the user to extract the parentage of SOC levels from orca calculations of An or Ln complexes. The user needs to create (or expand) a database for the pure ions. Supplied here is a database that covers U(III),U(IV),Np(III),Np(IV),Pu(III),Pu(IV) for both SO-CAS and SO-NEVPT2 and Eu(III) for SO-CAS only. The database can be expanded as needed by providing calculations for the free An or Ln ion. Then a CAS or NEVPT2 calculation can be loaded and the parentage of the SOC levels will be printed on the screen, exported into an excel table and visualised as a an interactive html file.</p>", 
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