PSDI_Benchmark_Set_1500 Code Github Repository

This resource provides a reproducible computational workflow for generating excited-state data for organic semiconductors, from initial molecular geometries to final compiled excited-state descriptors. It can be used for large-scale high-throughput screening, materials discovery, and machine learning. The workflow automates Gaussian input generation for ground state geometry optimisation and submission, error detection and resubmission for common calculation failures, conversion of completed jobs into ORCA-ready inputs for excited state calculations, and final extraction of key molecular and excited-state properties into a single CSV output.