As stated in our recent review: Article From DFT to Machine Learning: recent approaches to Materials...

There are two main types of software considering the basis sets used for the wavefunction expansion: i) plane-waves or ii) atom-centered basis sets.

The first is commonly used for periodic materials, while the latter is commonly for finite systems such as molecules.

Both have great free software implementations.

• Plane-waves free DFT software include: Quantum Espresso, CP2K, ABINIT, GPAW
• Atom-centered free DFT software include: GAMESS, SIESTA, ORCA

A more complete list also including recent citations can be found in the NOMAD website (https://www.nomad-coe.eu/externals/codes)

Dear Gabriel Ravanhani Schleder, thank you for valuable opinion!!!

Gaussian

Dear Vishnu Adole , Gaussian is licensed and not free.

we will discuss free software for DFT calculation.

please you will suggest free one if you have

Orca is good for electronic structure theory and multireference calculations.

Orca, NWChem, Dalton, GAMESS...

You can have a look at:

https://en.wikipedia.org/wiki/List_of_quantum_chemistry_and_solid-state_physics_software

Good question... however a software for the DFT is quite depending on the purpose of your calculation. If you want to understand reactions and free energies of the reaction, for instance, most of the freely available softwares can be used. However, if you want to understand specific problem such as charge transport, charge trapping or highly correlated systems then Quantum espresso would be a much better choice.

You can use

ORCA

XTB (semiemperical calculations)

Quantum espresso

Thanks a lot, dear professors, for answer

Hi! I'd like to comment on Gabriel's suggestions: These packages come as source code, so you may add your own code. This is - esp. for teaching purposes - a plus.

With best regards,Alex

Hi Alexander, thanks for answer!

For molecular systems: ORCA and NWChem

For Solid State systems: Quantum Espresso, ELK, and RSPt (this is for highly correlated systems)

For visualisation and model building: Avogadro, Molden, Xcrysden, PWGui, VMD, and VESTA

Dear Kirishnamoorthy, thanks

Dear above professors,

May I know about that which free software is available for Monte Carlo Simulations?

For gas-phase chemistry, you probably want a program based around a local basis set (e.g. Gaussians, or numerical orbitals) -- other people have already made several good suggestions for those. However, if you're interested in condensed phases then there are other options, such as plane-wave basis sets.

I develop the CASTEP [1] plane-wave DFT program, so obviously I'd recommend that! It's free for academic research (http://www.castep.org/CASTEP/GettingCASTEP ). There's also Quantum Espresso [2] and ABINIT [3], which are both free and have excellent developers too -- and those are just the plane-wave-based programs, there are many others!

Each of the choices I mention provide source code, so you will need to compile the program yourself; this will require a modern Fortran compiler (and possibly a C compiler as well), maths libraries (for the linear algebra) and a Fast Fourier Transform library. There are good free options for all of these, for example you could use:

- the GNU "gfortran" compiler (part of the GNU Compiler Collection)

- OpenBLAS (https://www.openblas.net/)

- FFTW3 (http://www.fftw.org/)

Compilation is generally easier on Linux, but MacOS and Windows will also work. Windows is probably the trickiest, unless you use the Linux subsystem for Windows 10. In fact under many Linux distributions you can use the package manager to get most of the things you need "pre-built", without having to compile them yourself, although they may not be optimised for your particular computer.

For larger calculations you will want to run on many cores, and this will probably need an MPI library (MPI = Message Passing Interface). The two most popular choices are:

- MPICH (https://www.mpich.org/)

- OpenMPI (https://www.open-mpi.org/)

Either should be fine, but don't try to mix them. (Also beware not to confuse the MPI library "OpenMPI" with the threading technology "OpenMP")

Hope that helps,

Phil Hasnip

[1] http://www.castep.org

[2] https://www.quantum-espresso.org/

[3] https://www.abinit.org/

Dear Philip James Hasnip, thank you,

I appreciate your valuable opinions!!!

They are great!!!

Follow This Link Please:

https://en.wikipedia.org/wiki/List_of_quantum_chemistry_and_solid-state_physics_software