October 20, 2026 Software Open Access

Gericke, Robert; Näder, Adrian; Patzschke, Michael

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  <dc:creator>Gericke, Robert</dc:creator>
  <dc:creator>Näder, Adrian</dc:creator>
  <dc:creator>Patzschke, Michael</dc:creator>
  <dc:date>2026-10-20</dc:date>
  <dc:description>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 cm³ mol-1 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.</dc:description>
  <dc:identifier>https://rodare.hzdr.de/record/5104</dc:identifier>
  <dc:identifier>10.14278/rodare.5104</dc:identifier>
  <dc:identifier>oai:rodare.hzdr.de:5104</dc:identifier>
  <dc:relation>url:https://www.hzdr.de/publications/Publ-44130</dc:relation>
  <dc:relation>url:https://www.hzdr.de/publications/Publ-44129</dc:relation>
  <dc:relation>doi:10.14278/rodare.5103</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>paramagnetic NMR</dc:subject>
  <dc:subject>ORCA 6.1.0</dc:subject>
  <dc:title>Calculate Paramagnetic NMR Shifts From Complete ORCA Output Files</dc:title>
  <dc:type>info:eu-repo/semantics/other</dc:type>
  <dc:type>software</dc:type>
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