Data for "Diabat 2.0: A Comprehensive Diabatization Toolkit for Multichromophoric Systems"

This dataset contains the input scripts for third-party electronic-structure calculations and the retained Diabat-generated data associated with the benchmarks and application examples reported in the manuscript “Diabat 2.0: A Comprehensive Diabatization Toolkit for Multichromophoric Systems” by Yu-Chen Wang, Yicheng Qin, Yi Zhao, and WanZhen Liang, together with the corresponding Supporting Information. The dataset is organized into two main parts: benchmark/ contains the benchmark calculations discussed in Section 4 of the main manuscript and Section S4 of the Supporting Information, including excitation-energy-transfer, charge-transfer, and multistate diabatization benchmarks. applications/ contains the application examples discussed in Section 5 of the main manuscript, including a donor–acceptor dyad dimer, a pentacene tetramer, a cationic triphenylene trimer, and a dicationic thianthrene trimer. The external quantum chemistry calculations were performed using Q-Chem 6.3, Gaussian 16, and ORCA 6.0.1. Only the corresponding input scripts for these programs are included; their output files and other generated files are intentionally not redistributed. The dataset additionally contains retained Diabat inputs, execution logs, and numerical results, including adiabatic-to-diabatic transformation matrices, diabatic Hamiltonians, adiabatic-state energies, and method-specific property matrices. These files allow the reported diabatization results to be inspected directly without repeating the complete electronic-structure workflow. To rerun the Diabat calculations from the beginning, users must first regenerate the required electronic-structure files using the supplied third-party program inputs and appropriately licensed installations of the corresponding software. Some large optional Diabat-generated files, such as density cube files and selected diabatic-state wavefunction files, are also intentionally omitted to reduce the archive size. For further details on the dataset organization, file contents, and reproduction instructions, please refer to the README.md file included in the archive. The dataset is released under the Creative Commons Attribution 4.0 International License (CC BY 4.0), subject to any applicable third-party rights in individual materials. Associated manuscript: Yu-Chen Wang, Yicheng Qin, Yi Zhao, and WanZhen Liang.“Diabat 2.0: A Comprehensive Diabatization Toolkit for Multichromophoric Systems.”