October 20, 2026 Software Open Access

Gericke, Robert; Näder, Adrian; Patzschke, Michael

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{
  "description": "<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>", 
  "license": "https://creativecommons.org/licenses/by/4.0/legalcode", 
  "sameAs": [
    "https://www.hzdr.de/publications/Publ-44129"
  ], 
  "@context": "https://schema.org/", 
  "name": "Calculate Paramagnetic NMR Shifts From Complete ORCA Output Files", 
  "version": "1", 
  "datePublished": "2026-10-20", 
  "@id": "https://doi.org/10.14278/rodare.5104", 
  "@type": "SoftwareSourceCode", 
  "url": "https://rodare.hzdr.de/record/5104", 
  "creator": [
    {
      "affiliation": "FWOF", 
      "@type": "Person", 
      "name": "Gericke, Robert", 
      "@id": "https://orcid.org/0000-0003-4669-0206"
    }, 
    {
      "affiliation": "FWOF", 
      "@type": "Person", 
      "name": "N\u00e4der, Adrian", 
      "@id": "https://orcid.org/0009-0002-1782-2775"
    }, 
    {
      "affiliation": "FWOF", 
      "@type": "Person", 
      "name": "Patzschke, Michael", 
      "@id": "https://orcid.org/0000-0003-3125-1278"
    }
  ], 
  "keywords": [
    "paramagnetic NMR", 
    "ORCA 6.1.0"
  ], 
  "identifier": "https://doi.org/10.14278/rodare.5104"
}