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Releases: giorgiodomen/Supplementary_code_for_Quantum_Alchemy

14 electron diatomic APDFT predictions

24 Jul 15:08
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his Dataset contains Supplementary information to the article "Effects of perturbation order and basis set on alchemical predictions" by Giorgio Domenichini, Guido Falk von Rudorff and O.Anatole von Lilienfeld.
The data stored in '.\data:' as .csv files contain all the predictions within the 14 electron diatomics series, those are refered to the sections IIIA-IIIE of the article.
To every file correspond one of the eigth basis set used.
The data are stored using consistently atomic units: Bohrs for length, electrons for charge and Hartrees for energy.
For a better visualization using Jupyter notebooks and Pandas library the notebook "Display_data.ipynb" already contains the code to open the data as pandas' data frames.