Data for "Extending Atom-Atom Polarizabilities to Frequency-Dependent Coupled Cluster and MCSCF Response"

Supporting data for the paper by Mikkelsen, J. E. S.; Reine, S.; Pedersen, T. B. and Jensen, F. The repository contains the geometries, parsed results, and representative input files. The folder are structured based on the figures and tables in the paper, and they each contain: geometries/: xyz files of the geometry, one per calculation point results/: JSON files with parsed results including calculation metadata templates/: Template examples of .mol and .dal files for running calculations The metadata is explained in further detail in the included README.md, which also links to the Dalton verison used for the calculations, and the parser software used to generate the JSON files.