Can someone suggest a free software for Density Functional Theory calculations in Quaternary oxide system?
Currently i am working in Rare Earth doped complex oxide systems for luminescence application.
Harikesh P C
Dear Mahesh S K
how about quantum espresso ?
https://www.quantum-espresso.org/
2 votes
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Jürgen Weippert
There is actually a nice Wikipedia list:
https://en.wikipedia.org/wiki/List_of_quantum_chemistry_and_solid-state_physics_software
Which software is Open Source is listed at the bottom. Then you can choose from the table which package matches your requirements.
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Bojidarka B. Ivanova
Mr. K,
Gamsee-US (https://www.msg.chem.iastate.edu/gamess/) and Gabedit (http://gabedit.sourceforge.net/) or read or both the inputs or outputs or both.
1 votes
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