VeloxChem
A Python-driven electronic-structure program designed for DFT molecular properties and spectroscopy through response theory on parallel computing systems.
Where it fits
Scriptable molecular spectroscopy and response-property calculations.
Limits and practical considerations
Check available response models and hardware support for each property rather than assuming all methods scale identically.
Licensing and access
Primarily BSD-3-Clause; third-party components retain their own copyright and licence notices.
Official documentation and project