October 20, 2026 Software Open Access

Gericke, Robert; Näder, Adrian; Patzschke, Michael

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  <identifier identifierType="DOI">10.14278/rodare.5104</identifier>
  <creators>
    <creator>
      <creatorName>Gericke, Robert</creatorName>
      <givenName>Robert</givenName>
      <familyName>Gericke</familyName>
      <nameIdentifier nameIdentifierScheme="ORCID" schemeURI="http://orcid.org/">0000-0003-4669-0206</nameIdentifier>
      <affiliation>FWOF</affiliation>
    </creator>
    <creator>
      <creatorName>Näder, Adrian</creatorName>
      <givenName>Adrian</givenName>
      <familyName>Näder</familyName>
      <nameIdentifier nameIdentifierScheme="ORCID" schemeURI="http://orcid.org/">0009-0002-1782-2775</nameIdentifier>
      <affiliation>FWOF</affiliation>
    </creator>
    <creator>
      <creatorName>Patzschke, Michael</creatorName>
      <givenName>Michael</givenName>
      <familyName>Patzschke</familyName>
      <nameIdentifier nameIdentifierScheme="ORCID" schemeURI="http://orcid.org/">0000-0003-3125-1278</nameIdentifier>
      <affiliation>FWOF</affiliation>
    </creator>
  </creators>
  <titles>
    <title>Calculate Paramagnetic NMR Shifts From Complete ORCA Output Files</title>
  </titles>
  <publisher>Rodare</publisher>
  <publicationYear>2026</publicationYear>
  <subjects>
    <subject>paramagnetic NMR</subject>
    <subject>ORCA 6.1.0</subject>
  </subjects>
  <dates>
    <date dateType="Issued">2026-10-20</date>
  </dates>
  <resourceType resourceTypeGeneral="Software"/>
  <alternateIdentifiers>
    <alternateIdentifier alternateIdentifierType="url">https://rodare.hzdr.de/record/5104</alternateIdentifier>
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    <relatedIdentifier relatedIdentifierType="URL" relationType="IsCitedBy">https://www.hzdr.de/publications/Publ-44130</relatedIdentifier>
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    <relatedIdentifier relatedIdentifierType="DOI" relationType="IsVersionOf">10.14278/rodare.5103</relatedIdentifier>
    <relatedIdentifier relatedIdentifierType="URL" relationType="IsPartOf">https://rodare.hzdr.de/communities/rodare</relatedIdentifier>
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  <version>1</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 script implements the susceptibility formalism in Pell, Pintacuda and Grey, Prog. Nucl. Magn. Reson. Spectrosc. 111 (2019) 1-271 (https://doi.org/10.1016/j.pnmrs.2018.05.001). Inputs are (1) a DFT output containing HFC A matrices in MHz (and optionally a g-matrix), and (2) a CASSCF/NEVPT2 output containing temperature-dependent chi*T in cm&amp;sup3; mol&lt;sup&gt;-1&lt;/sup&gt; and effective-Hamiltonian total g-matrices. Choose the susceptibility level, g source, temperature and nuclei at the prompts or with CLI flags. ORCA atom indices are retained verbatim.&lt;/p&gt;</description>
    <description descriptionType="Other">{"references": ["https://doi.org/10.1016/j.pnmrs.2018.05.001"]}</description>
  </descriptions>
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