Examples
This section documents two common workflows for hqs_uv_vis:
- Theoretical calculation of the guess spectrum
- Automatic fitting of theoretical model to the experiment
Both examples use the same input files (phthalimide.xyz and phthalimide_exp.npy) on publically accessable repository together with an examplary notebook.
Copyright © 2026 HQS Quantum Simulations GmbH. All Rights Reserved.