June 24, 2026 Software Open Access

Patzschke, Michael

DataCite XML Export

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  <identifier identifierType="DOI">10.14278/rodare.4733</identifier>
  <creators>
    <creator>
      <creatorName>Patzschke, Michael</creatorName>
      <givenName>Michael</givenName>
      <familyName>Patzschke</familyName>
      <nameIdentifier nameIdentifierScheme="ORCID" schemeURI="http://orcid.org/">0000-0003-3125-1278</nameIdentifier>
      <affiliation>HZDR</affiliation>
    </creator>
  </creators>
  <titles>
    <title>SOC parentage python script and database</title>
  </titles>
  <publisher>Rodare</publisher>
  <publicationYear>2026</publicationYear>
  <subjects>
    <subject>Computational Chemistry</subject>
    <subject>Multireference Calculation</subject>
    <subject>Relativistic Effects</subject>
    <subject>Actinide Chemistry</subject>
  </subjects>
  <dates>
    <date dateType="Issued">2026-06-24</date>
  </dates>
  <resourceType resourceTypeGeneral="Software"/>
  <alternateIdentifiers>
    <alternateIdentifier alternateIdentifierType="url">https://rodare.hzdr.de/record/4733</alternateIdentifier>
  </alternateIdentifiers>
  <relatedIdentifiers>
    <relatedIdentifier relatedIdentifierType="URL" relationType="IsIdenticalTo">https://www.hzdr.de/publications/Publ-43552</relatedIdentifier>
    <relatedIdentifier relatedIdentifierType="DOI" relationType="IsVersionOf">10.14278/rodare.4732</relatedIdentifier>
    <relatedIdentifier relatedIdentifierType="URL" relationType="IsPartOf">https://rodare.hzdr.de/communities/rodare</relatedIdentifier>
  </relatedIdentifiers>
  <version>v 1.0</version>
  <rightsList>
    <rights rightsURI="https://creativecommons.org/licenses/by/4.0/legalcode">Creative Commons Attribution 4.0 International</rights>
    <rights rightsURI="info:eu-repo/semantics/openAccess">Open Access</rights>
  </rightsList>
  <descriptions>
    <description descriptionType="Abstract">&lt;p&gt;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.&lt;/p&gt;</description>
  </descriptions>
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