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Calculate Paramagnetic NMR Shifts From Complete ORCA Output Files

Gericke, Robert; Näder, Adrian; Patzschke, Michael

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.

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Publication date:
October 20, 2026
DOI:
10.14278/rodare.5104

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paramagnetic NMR ORCA 6.1.0
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