CASTEP
Plane-wave DFT software for periodic materials, combining structural and electronic calculations with vibrational and spectroscopic properties.
Where it fits
Solid-state properties and comparison with infrared, Raman or NMR measurements.
Limits and practical considerations
Academic command-line access does not include the Materials Studio graphical interface.
Licensing and access
Cost-free worldwide academic research-group source licences are subject to approval and terms; commercial access is through BIOVIA Materials Studio.