Research data supporting "General embedded cluster protocol for accurate modeling of oxygen vacancies in metal-oxides"
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Description
This dataset accompanies the paper: "General embedded cluster protocol for accurate modeling of oxygen vacancies in metal-oxides" published in the Journal of Chemical Physics (doi: 10.1063/5.0087031). In the folder '02-Simulation_Data', it contains the input and output files for all of the calculations shown in the main text and supplementary material of the paper. Additionally, The Jupyter notebook 'analyse_data.ipynb' is provided to analyse the data to reproduce the plotted graphs in the main text and supplementary material.
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Software / Usage instructions
This dataset has been compressed into a .zip archive. The analysis scripts are provided into the form of Jupyter notebooks - https://jupyter.org
Input and output files are provided for the following simulation codes:
MRCC 2020 - https://www.mrcc.hu
ORCA 5.0 - https://orcaforum.kofo.mpg.de
VASP 6.0 - https://www.vasp.at
Keywords
Catalysis, Defects, Density functional theory, Coupled cluster, Embedded cluster
