Hi Nasr,

In my opinion, there is no best simulation software for DFT calculations. Different software may specialize in different scientific problems, for example, CP2K specializes in molecular dynamics simulations.

I recommend you three free software that can replace some commercial software and are very fast growing and powerful because they are open source.

ORCA: https://orcaforum.kofo.mpg.de/app.php/portal

Quantum Espresso: https://www.quantum-espresso.org/

CP2K: https://www.cp2k.org/

Best,

Zihan

You also have the widely used GAMESS software.

Mr. Gad,

Gaussin [www.gaussian.com].

Bojidarka B. Ivanova Thank you for adding your answer.

Alexandre C. Oliveira Thank you for adding your answer.

Zihan Yan Thank you for adding your answer.

Mostafa A. El-Aasser

Dear prof. Dr. Mostafa

The suitable software mentioned by the professional experts for the study of Density Functional theory (DFT).

I found the following software for DFT :