Quantum Espresso is probably the most complete, but you also have SIESTA, ABINIT, GPAW, FLEUR or CP2K among the most famous ones.
It depends on your goals...Do you want to study periodic systems, crystals or just molecules? Do you need energetics, thermodynamics or some special exotic spectroscopic property?
Remi Pasquier give you a nice list of software for periodic materials.
My suggestions for molecule are
1. ORCA easy (it can be run even on a potato...not necessary to install, just download the precompiled executable files and run). Orca has almost every feature what you may need.
2. If you want to play with method development and try your own idea and implement it then go for PySCF.
3. If if it's enough for you to run tight-binding (semi-emiprical DFT) then you have three nice options (all of them are free):
- XTB
- Sparrow
- DFTB+
For crystals, i recommend Quantum Espresso e/or Castep. Both are free code.
Thankyou so much for the suggestions Bruno Poti e Silva , Péter Szabó , Rémi Pasquier
Denet Davis
I agree with the recommendations made above.
Details and a list may also be found at this Wikipedia link:
https://en.wikipedia.org/wiki/List_of_quantum_chemistry_and_solid-state_physics_software
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