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Calculate Paramagnetic NMR Shifts From Complete ORCA Output Files
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 outpu
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Read the Docs → · View CLI source on GitHub · Conceptio Open Knowledge Archive
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