Fragment-Based Configuration Interaction: Towards a Unifying Description of Biexcitonic Processes in Molecular Aggregates

Fragment-Based Configuration Interaction: Towards a Unifying Description of Biexcitonic Processes in Molecular Aggregates OVERVIEW This dataset contains the core computational results and Hamiltonian data associated with the research paper "Fragment-Based Configuration Interaction: Towards a Unifying Description of Biexcitonic Processes in Molecular Aggregates." Included in this repository are the high-dimensional Hamiltonian objects (realH.parquet) and the outputs of the various configuration interaction methods discussed in the study. Data are also on: https://github.com/roehr-lab/Fragment-Based-CI_data REPOSITORY STRUCTURE NOCI/: Data related to Non-Orthogonal Configuration Interaction calculations. ORCA/: Input and processed output from ORCA quantum chemistry packages. SymbolicCI/: Data related to SymbolicCI calculations. DATA COMPRESSION & OPTIMIZATION To ensure efficient storage and high performance, the following optimizations were applied to all .parquet files: Thresholding: Values with an absolute magnitude less than $10^{-10}$ were set to zero to enhance sparsity. Symmetry: For symmetric Hamiltonian matrices, only the upper triangle is stored to reduce the disk footprint by approximately 50%. Compression: Files are compressed using the Zstandard (zstd) algorithm at maximal compression levels.