Replication Data for: "Fractional charging of electronically open molecules: An explicit projection operator approach"

This data set is supplementary to the article "Fractional charging of electronically open molecules: An explicit projection operator aproach" (J. Chem. Phys. 162, 094108 (2025). doi: https://doi.org/10.1063/5.0251855). This data set contains the geometry file (.xyz), input (.inp) and output (.out) file, and Python scripts (.py) to reproduce the results of the related publication. This data set contains: The geometry specification (geometry.xyz) for a benzene molecule physisorbed on a graphene sheet consisting of 150 carbon atoms. An input file for the eT electronic structure program (eT.inp) and a corresponding output (eT.mo_information.out) to calculate orbital energies. Python scripts (.py) to reproduce the results of the related publication. This includes calculating and plotting the fractional charging of the benzene molecule in the presence of the graphene sheet. The fractional charging is calculated using two perturbative methods: Damped response theory and Redfield theory. The equations determining the fractional charging are derived and discussed in the related publication.