Grid data for reproducing results of "Toy models reveal intrinsic biases in NICS: insights to verify NICS interpretations"

Grid data for reproducing molecular system results in the manuscript "Toy models reveal intrinsic biases in NICS: insights to verify NICS interpretations". Corresponding gaussian input and output files, as well as some visualisations of the data are also present.

How to use:Unzip data.zip and place the entire data/ folder directly into the repository root of the associated github code repository (https://github.com/GQCG-res/toy-models-NICS-bias). With this folder structure, all notebooks inside the github repository can run directly.