Structural properties and videos based on the AIMD calculation

The uploaded folder contains DFT and constrained DFT trajectories.Acceptor_QM.xyz and Donor_QM.xyz represent the optimized geometries of the QM region at the minimum energy points of the acceptor and donor states, respectively.Acceptor_spin_density.cube and Donor_spin_density.cube are the corresponding spin density files, which can be visualized using VMD.Additionally, two videos illustrate the geometric changes near the minimum energy points.