Inter- and Intra-molecular Charge Transfer Using GronOR Non-Orthogonal Configuration Interaction Method

The couplings among electronic states can provide essential clues to reveal details of the electron transfer mechanism within photochemistry processes, even though they are not directly measurable from the experiments. Our proposed non-orthogonal configuration interaction methodology as implemented in GronOR relies on using fragment wave functions (NOCI-F), and allows to evaluate electronic couplings between diabatic states of the fragments and provide insight in electron and exciton transfer in molecular systems. To achieve the highest computational eficiency, GronOR computes Hamiltonian matrix element contributions in a massively parallel fashion using an advanced worker-master execution model, resulting in near-linear scaling on the largest modern HPC systems. This poster illustrates the intermolecular exciton transfer in indolonaphthyridine dimers and trimers as well as intramolecular charge transfer of 9-Mesityl-10-methylacridinium as the first step in photocatalysis.