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>", 
  "@context": "https://schema.org/", 
  "@id": "https://doi.org/10.14278/rodare.4733", 
  "@type": "SoftwareSourceCode", 
  "creator": [
    {
      "@type": "Person", 
      "@id": "https://orcid.org/0000-0003-3125-1278", 
      "affiliation": "HZDR", 
      "name": "Patzschke, Michael"
    }
  ], 
  "identifier": "https://doi.org/10.14278/rodare.4733", 
  "url": "https://rodare.hzdr.de/record/4733", 
  "name": "SOC parentage python script and database", 
  "sameAs": [
    "https://www.hzdr.de/publications/Publ-43552"
  ], 
  "license": "https://creativecommons.org/licenses/by/4.0/legalcode", 
  "keywords": [
    "Computational Chemistry", 
    "Multireference Calculation", 
    "Relativistic Effects", 
    "Actinide Chemistry"
  ], 
  "version": "v 1.0", 
  "datePublished": "2026-06-24"
}