16w | Gaussian

| Software | Platform | Cost | Best For | |----------|----------|------|----------| | | Windows | High (proprietary) | Generalist DFT, excited states, freq, solvation | | ORCA | Windows/Linux | Free for academic | Spectroscopy, open-shell, relativistic effects | | NWChem | Linux only (WSL on Windows) | Free | Large-scale parallel DFT, QMD | | CP2K | Linux (WSL) | Free | AIMD, large systems (>1000 atoms) | | GAMESS | Windows/Linux | Free | Transition states, MCSCF, QM/MM |

The "W" version is specifically tailored for the Windows ecosystem. It often pairs with gaussian 16w