See here: http://en.wikipedia.org/wiki/List_of_quantum_chemistry_and_solid-state_physics_software
And check the licenses.
Your choice should also depend on application cases and functional requirements.
I can highly recommend you Priroda program. For strcutural needs it's very good-probably the fastest of all. To get it you need to write to D. Laikov (if I correctly remember [email protected])
GAMESS, Turbomol, VASP, Quantum Espresso.
Depends whether these are clusters or periodic structures. The first 2 are great for clusters; the last 2 for periodic
From the molecular point of view, I suggest Orca (http://cec.mpg.de/forum/). On the other side, for solids, Quantum Espresso (http://www.quantum-espresso.org/), Elk (http://elk.sourceforge.net/), abinit (http://www.abinit.org/) are good choices. The VASP code, mentioned above, is not a free software!
You can freely download Quantum Espresso, Gamess..ect http://comp.chem.umn.edu/sds/
Could you let me known which
DFT calculation software is better for polymer blends?
Which DFT sopftware is useful for is useful for the molecular structure confirmation, optimization and interaction energy between two compounds
?
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