Gaussian 16w [verified] Download Now

| Category | Methods / Features | Typical Use Cases | |----------|-------------------|-------------------| | | RHF, UHF, ROHF, GHF | Baseline wave‑functions, starting points for post‑HF methods | | Density‑Functional Theory (DFT) | 100+ functionals (B3LYP, PBE0, ωB97X‑D, M06‑2X, SCAN, etc.) NEW : range‑separated hybrids, dispersion‑corrected (D3BJ, D4) | Geometry optimizations, vibrational frequencies, excited‑state TD‑DFT | | Post‑HF Correlation | MP2, MP3, MP4, CCSD, CCSD(T), CC2, CC3, CCSDT, CCSDT‑Q, NEW : explicitly correlated (F12) methods (MP2‑F12, CCSD(T)‑F12) | High‑accuracy thermochemistry, reaction barriers | | Multireference | CASSCF, CASPT2, MRCI, RAS‑CI, NEW : NEVPT2, MC‑PDFT | Transition states with near‑degenerate states, diradicals | | Coupled‑Cluster Excited States | EOM‑CCSD, EOM‑CCSD(T), NEW : EOM‑CCSD‑F12 | Accurate vertical excitation energies | | Time‑Dependent DFT (TD‑DFT) | Linear‑response TD‑DFT, NEW : Tamm‑Dancoff Approx., spin‑flip TD‑DFT | UV‑Vis spectra, excited‑state optimizations | | Solvation Models | PCM, CPCM, IEF‑PCM, SMD, COSMO, NEW : SM8 | Implicit solvent effects on energies/structures | | Thermodynamics & Kinetics | Frequency calculations (anharmonic corrections), NEW : Quasi‑rigid‑rotor‑harmonic‑oscillator (QRRHO) treatment, kinetic isotope effects (KIE) | Free‑energy profiles, rate constants | | Vibrational Spectroscopy | IR, Raman, VCD, NEW : Anharmonic frequencies (VPT2), 2‑D IR, Raman optical activity | Spectroscopic assignment | | NMR & EPR | Shieldings, chemical shifts, J‑couplings, spin‑spin coupling tensors, hyperfine constants | Structure verification, paramagnetic systems | | Molecular Dynamics | NEW : ab‑initio molecular dynamics (AIMD) via Born‑Oppenheimer MD, NEW : path‑integral MD (PIMD) | Reaction dynamics, temperature‑dependent properties | | Potential Energy Surfaces | Intrinsic Reaction Coordinate (IRC), nudged elastic band (NEB), NEW : double‑ended growing string method (GSM) | Reaction path following | | Basis Sets | > 400 built‑in (Pople, Dunning, Jensen, Ahlrichs, etc.) NEW : correlation‑consistent F12‑optimized basis sets, diffuse‑augmented basis for anions | Flexibility from minimal to near‑complete‑basis‑set limits | | Effective Core Potentials (ECPs) | LANL2DZ, Stuttgart‑RSC, NEW : relativistic pseudopotentials for heavy elements (e.g., SDD, MWB) | Transition‑metal chemistry, actinides | | Graphics & GUI | Gaussian View (GV) – molecule builder, job manager, result visualizer; NEW : 3‑D vibrational animation, interactive potential‑energy‑surface explorer | User‑friendly setup, post‑processing | | Parallelism | OpenMP (shared‑memory), MPI (distributed‑memory), GPU‑accelerated kernels for HF/DFT & MP2 (via the CUDA module) | Efficient use of multi‑core CPUs and NVIDIA GPUs | | Automation & Scripting | Input generation via GaussView , GaussSum , AutoMolecule , and Python wrappers (e.g., cclib , pyGaussian ) | High‑throughput workflows | | File Formats | Standard Gaussian input ( .com / .gjf ) and output ( .log / .chk ), NEW : binary checkpoint ( .chk ) with HDF5 option for large data, fchk for wave‑function export, New : g16w.chk compatibility with external programs (Multiwfn, Q-Chem) | Interoperability with analysis tools |

, meaning "downloading" it typically requires a paid license or academic institutional access. Gaussian.com 🧪 What Makes Gaussian 16W Unique? Predictive Power gaussian 16w download

You will be prompted for your Name , Company , and Serial Number . | Category | Methods / Features | Typical

A general purpose computational chemistry software. Operating Systems. Windows. Davidson College About Gaussian 16 A general purpose computational chemistry software

: The default allocation is 800 MB, but you'll often need to request more for complex jobs.

: Many universities provide Gaussian through their IT departments. For instance, institutions like Oregon State Davidson College offer it to students and faculty. The "Banned" List Controversy