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Published February 15, 2017 | Version v1
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On the calculation of second-order magnetic properties using subsystem approaches in the relativistic framework - supplementary information

Authors/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.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')

Files

Files (2.6 GB)

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md5:a558fbad5fc06a27bc7e7f98a5af5e4c
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Additional details

Related works

Is supplement to
arXiv:1610.04280 (arXiv)