BigDFT
A wavelet-basis DFT program with conventional and linear-scaling approaches, flexible boundary conditions and Python-driven workflows.
Where it fits
Large molecular or materials systems and fragment-based analysis with systematically controllable bases.
Limits and practical considerations
Linear-scaling locality settings and pseudopotentials require validation for the target electronic structure.
Licensing and access
Open-source software; consult the licence for the selected BigDFT suite components and dependencies.
Official documentation and project