Published November 28, 2016
| Version v1
Dataset
Open
On the calculation of second-order magnetic properties using subsystem approaches in the relativistic framework - supplementary information
- 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)
Name | Size | Download all |
---|---|---|
md5:2ed5072efda9e00682038c80ed281930
|
2.6 GB | Download |
Additional details
Related works
- Is supplement to
- arXiv:1610.04280 (arXiv)