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SOC parentage python script and database

Patzschke, Michael

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{
  "title": "SOC parentage python script and database", 
  "type": "article", 
  "author": [
    {
      "family": "Patzschke, Michael"
    }
  ], 
  "version": "v 1.0", 
  "id": "4733", 
  "publisher": "Rodare", 
  "DOI": "10.14278/rodare.4733", 
  "issued": {
    "date-parts": [
      [
        2026, 
        6, 
        24
      ]
    ]
  }, 
  "abstract": "<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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Publication date:
June 24, 2026
DOI:
10.14278/rodare.4733

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10.14278/rodare.4733

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Keyword(s):
Computational Chemistry Multireference Calculation Relativistic Effects Actinide Chemistry
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https://www.hzdr.de/publications/Publ-43552
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License (for files):
Creative Commons Attribution 4.0 International

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Version v 1.0 10.14278/rodare.4733 Jun 24, 2026
Cite all versions? You can cite all versions by using the DOI 10.14278/rodare.4732. This DOI represents all versions, and will always resolve to the latest one. Read more.

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