Free Alternatives to Gaussian

2017/11/11 posted in  Material

'Free software' here not means 'libre software'.

1. GAMESS

Most similar to Gaussian, and code is really clean and easy to read, even have documents for developers.

Opensource License
Yes BSD

2. PSI

An Open-Source electronic structure program emphasizing automation, advanced libraries, and interoperability.

Opensource License
Yes GNUv3

3. LAMMPS

Has potentials for solid-state materials (metals, semiconductors) and soft matter (biomolecules, polymers) and coarse-grained or mesoscopic systems. It can be used to model atoms or, more generically, as a parallel particle simulator at the atomic, meso, or continuum scale.

Opensource License
Yes GPLv3

4. CASTEP

Specializes in periodic systems with plane wave basis sets.

Opensource License
No commercial

5. ACES

Opensource License
Yes GPLv3

Specializes in high level quantum chemistry calculations.

Taken the best features of parallel implementations of quantum chemistry methods for electronic structure.

6.DIRAC

Opensource License
No Unknown

Oriented towards relativistic quantum chemistry problems.

7. NWChem

Opensource License
Yes ECL

Can calculate a smaller set of properties but it can handle mixed QM/MM calculations and periodic systems like solids.