Strong-Field-Driven Non-Linear Vibronic Coupling in an Asymmetric Donor-Acceptor Oligomer

This dataset contains the supporting data associated with the study “Strong-Field-Driven Non-Linear Vibronic Coupling in an Asymmetric Donor–Acceptor Oligomer.” The dataset accompanies a Python-based analysis framework developed for the analysis and visualization of electron-density redistribution obtained from real-time time-dependent density functional theory (RT-TDDFT) simulations. The framework was designed to investigate laser-induced intramolecular charge-transfer dynamics and vibronic effects in the asymmetric donor–acceptor oligomer A1–D–A2(3F). The associated analysis framework provides two complementary approaches for evaluating time-dependent electron-density data: calculation and visualization of projected electron-density differences from Gaussian Cube files; quantitative fragment-resolved electron-population analysis using a smooth distance-based real-space partitioning scheme. The workflows enable the generation of normalized density-difference Cube files, two-dimensional projected density-difference maps, the calculation of time-dependent fragment populations, and the visualization of the resulting charge-redistribution dynamics. The fragment-based analysis resolves the electronic response into the A1 acceptor, donor (D), and fluorinated A2(3F) acceptor regions, enabling direct comparison of charge redistribution under different laser intensities and nuclear-motion conditions. The analysis framework was developed for the A1–D–A2(3F) system but can be adapted to other molecular systems by modifying the molecular input files and fragment definitions. The Python analysis tools, detailed usage instructions, software requirements, example commands, and methodological documentation are available in the associated GitHub repository: GitHub repository: janniktheile/fragment-density-analysis The data provided here, together with the analysis tools available through the associated GitHub repository, are intended to support the reproducibility of the analyses presented in the associated publication and to facilitate the application of fragment-resolved electron-density analysis to other RT-TDDFT simulations. This work was financially supported by the Lower Saxony Ministry of Science and Culture (projects ElLiKo, DyNano, and Professorinnenprogramm für Niedersachsen). Computational resources were provided by the high-performance computing cluster ROSA at the University of Oldenburg, funded by the German Research Foundation (DFG, Project No. INST 184/225-1 FUGG) and by the Lower Saxony Ministry of Science and Culture.