FHI-aims
All-electron electronic-structure software using numeric atom-centered orbitals for molecules, surfaces and solids, including DFT and many-body methods.
Where it fits
Consistent molecular and materials studies with systematic atom-centered basis settings.
Limits and practical considerations
Integration grids, basis tiers and relativistic settings influence precision and computational cost.
Licensing and access
Licences for academia and industry are supplied by nonprofit MS1P; confirm the applicable access and fee terms.
Official documentation and project