This repository contains ADC(2) excited-state calculations for QM8-like molecular
geometries. Each molecule is stored as a compressed NumPy .npz file with
ground-state quantities, transition densities, transition dipoles, oscillator
strengths, and convergence diagnostics.
Repository layout
.
├── README.md
├── scripts/
│ ├── run_adcc_mol.py
│ └── run_adcc_mol_usage.md
├── adc2_qm_out/
│ ├── 00000_04999/
│ │ ├── mol_00000.npz
│ │ └──… See the full description on the dataset page: https://huggingface.co/datasets/mingxue2026/adc2_qm8.
