Data Set for the Development and Testing of the MC25 Meta Pair-Density Functional

This dataset contains files used to optimize and test the Multi-Configuration 25 (MC25) on-top pair-density functional and to compare the results obtained with this functional to results obtained with other methods. It includes files to carry out electronic structure calculations. These include OpenMolcas CASSCF wave function files, OpenMolcas basis set files, and PySCF checkpoint files. It also includes data used for data processing such as stoichiometries, absolute energies, and reference energies. A description of the content of each file can be found in the technical info section below.