June 24, 2026 Software Open Access

Patzschke, Michael

Dublin Core Export

<?xml version='1.0' encoding='utf-8'?>
<oai_dc:dc xmlns:dc="http://purl.org/dc/elements/1.1/" xmlns:oai_dc="http://www.openarchives.org/OAI/2.0/oai_dc/" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xsi:schemaLocation="http://www.openarchives.org/OAI/2.0/oai_dc/ http://www.openarchives.org/OAI/2.0/oai_dc.xsd">
  <dc:creator>Patzschke, Michael</dc:creator>
  <dc:date>2026-06-24</dc:date>
  <dc:description>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.</dc:description>
  <dc:identifier>https://rodare.hzdr.de/record/4733</dc:identifier>
  <dc:identifier>10.14278/rodare.4733</dc:identifier>
  <dc:identifier>oai:rodare.hzdr.de:4733</dc:identifier>
  <dc:relation>url:https://www.hzdr.de/publications/Publ-43552</dc:relation>
  <dc:relation>doi:10.14278/rodare.4732</dc:relation>
  <dc:relation>url:https://rodare.hzdr.de/communities/rodare</dc:relation>
  <dc:rights>info:eu-repo/semantics/openAccess</dc:rights>
  <dc:rights>https://creativecommons.org/licenses/by/4.0/legalcode</dc:rights>
  <dc:subject>Computational Chemistry</dc:subject>
  <dc:subject>Multireference Calculation</dc:subject>
  <dc:subject>Relativistic Effects</dc:subject>
  <dc:subject>Actinide Chemistry</dc:subject>
  <dc:title>SOC parentage python script and database</dc:title>
  <dc:type>info:eu-repo/semantics/other</dc:type>
  <dc:type>software</dc:type>
</oai_dc:dc>