On the calculation of second-order magnetic properties using subsystem approaches in the relativistic framework - supplementary information

Supplementary information to the publication "On the calculation of second-order magnetic properties using subsystem approaches in the relativistic framework"

The attached 'supplementary_info_fde_mag.tar.gz' unpacks to three directories:

'optimized_structures' directory contains optimized molecular structures in xyz format

'results' directory contains all the results obtained in this work, collected in

spreadsheets with complete results from DIRAC and from ADF (in *xlsx and *gnumeric format)

csv files (data involving heavy atoms, X, and hydrogen-bonded H atoms, Hb obtained with DC and ZORA Hamiltonians and TZ-type basis sets)

'supplementary_tables' latex and pdf files

'visualization' directory contains the data for plotting the NMR shielding density and prepared plots; for the explanation of files in this directory open the 'visualization/visualization.html' document in your browser or read the corresponding jupyter notebook (visualization/visualization.ipynb')