FDE-related work group
Published November 28, 2016 | Version v1
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On the calculation of second-order magnetic properties using subsystem approaches in the relativistic framework - supplementary information

Creators

  • 1. Universite de Lille, CNRS, UMR 8523 -- PhLAM -- Physique des Lasers, Atomes et Molecules, F-59000 Lille, France
  • 2. High Performance Computing Group, UiT The Arctic University of Norway, N--9037 Tromsoe, Norway

Description

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.zip' 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
    • gnumeric and xlsx spreadsheets with complete results from DIRAC and from ADF
    • csv files (data involving heavy atoms, X, and hydrogen-bonded H atoms, Hb)
    • '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')

Files

Files (2.6 GB)

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md5:2ed5072efda9e00682038c80ed281930
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Additional details

Related works

Is supplement to
arXiv:1610.04280 (arXiv)