| Software | Method types | GUI | Windows version? | |----------|-------------|-----|------------------| | | DFT, MP2, CCSD(T), TD-DFT | No (but works with Avogadro) | Yes (ORCA 5.0+) | | NWChem | DFT, MP2, CCSD, MD | No | Yes (via WSL or native) | | P SI4 | DFT, MP2, CCSD(T) | Yes (via Jupyter) | Yes (conda install) | | GAMESS | DFT, MP2, CI, MCSCF | No | Yes (via command line) | | CP2K | DFT, MD, QM/MM | No | Yes (via WSL2) |
The suffix (e.g., Gaussian 16W) specifically denotes the Windows version of the software, which includes a graphical user interface (GUI) known as GaussView (though often licensed separately) and a command-line interface for running jobs on 64-bit Windows operating systems.
Introduction Gaussian 16 is the flagship computational chemistry software package developed by Gaussian, Inc. It is widely regarded as the industry standard for predicting molecular energies, geometries, vibrational frequencies, and numerous other properties using ab initio, density functional theory (DFT), and semi-empirical methods.
