Gaussian 16w -

| Software | Platform | Cost | Best For | |----------|----------|------|----------| | Gaussian 16W | 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 |

Verdict: Gaussian 16W remains the easiest to use for Windows-native work, especially when coupled with GaussView. However, for large-scale jobs (>200 atoms) or zero budget, consider ORCA on Windows or WSL. gaussian 16w

Use GaussView’s builder to sketch a molecule. For example, a caffeine molecule: | Software | Platform | Cost | Best

Gaussian 16W supports basis sets like aug-cc-pVTZ, def2-TZVPP, and LANL2DZ for transition metals. Place basis set definitions in a separate file linked via #p gen and @basis.txt. Use GaussView’s builder to sketch a molecule