The DATA folder contains all the computations reported in the paper.

The folder 13_donors and 18_acceptors collect the computation of the ground and excited states of the isolated donors and acceptors units,
which are all represented in Scheme 1 of the main text. The computations are done with wB97XD functional and 6-31G* basis set using Gaussian.

The folder 234_trimers contains the computation of the ground and excited states of the 234 trimers arising from the combination of each donor with each acceptor in a D-A-D sequence (the two donors in the trimer are the always the same).
This folder also contains the Parse_TDDFT.python code that evaluates the hot exciton pathways as explained in the main text.
The output files from running this code over the Gaussian log files are collected in the Info_out folder.
The file paths.txt collects the path found for the 234 trimers.
The file candidates.txt collects only those systems for which the code finds an accesible path for hot exciton mechanism (36 candidates).
The file ratios.txt collects the hRISC ratios evaluated as explained in the main text.

The folder 36_candidates_NTO collects the fch files obtained with Gaussian containing the information to plot the NTO displayed in the Supporting Information of the manuscript.

The folder 36_candidates_SOC collects the computation of the Spin Orbit Coupling values. These were done using the ADF code with wB97X functional and DZP basis set.