Excited molecular states - exploration with localized orbital locator function (LOL)

This dataset contains raw data for the manuscript "Exploration of excited molecular states with localized orbital locator function".Ground and excited electronic states were studied for selected molecules by means of Localized Orbital Locator function, obtained from 1-electron electronic densities with the use of the Multiwfn program. Modifications of the electronic structure upon excitations were checked against the alternative description through pairs of hole-particle natural transition orbitals, obtained from transition densitities from the ground to excited states, with the use of the Theodore program.The data contain Gaussian inputs and outputs from the TD-DFT calculations and further data, resulting from the analysis of density matrices and transition density matrices.Please consult the README.md file for additional information (including the structure of the dataset and software recommended for opening files).