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Calculate Paramagnetic NMR Shifts From Complete ORCA Output Files

Gericke, Robert; Näder, Adrian; Patzschke, Michael

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{
  "issued": {
    "date-parts": [
      [
        2026, 
        10, 
        20
      ]
    ]
  }, 
  "title": "Calculate Paramagnetic NMR Shifts From Complete ORCA Output Files", 
  "publisher": "Rodare", 
  "DOI": "10.14278/rodare.5104", 
  "id": "5104", 
  "abstract": "<p>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&sup3; mol<sup>-1</sup> 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.</p>", 
  "type": "article", 
  "version": "1", 
  "author": [
    {
      "family": "Gericke, Robert"
    }, 
    {
      "family": "N\u00e4der, Adrian"
    }, 
    {
      "family": "Patzschke, Michael"
    }
  ]
}
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Publication date:
October 20, 2026
DOI:
10.14278/rodare.5104

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Keyword(s):
paramagnetic NMR ORCA 6.1.0
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Cited by:
https://www.hzdr.de/publications/Publ-44130
Identical to:
https://www.hzdr.de/publications/Publ-44129
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Creative Commons Attribution 4.0 International

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