Description

Gaussian 16 is an electronic structure modeling solution designed for chemists, chemical engineers, biochemists, and physicists. It enables users to predict properties and reactions of molecules (such as energies, structures, vibrational frequencies, IR and Raman spectra, thermochemical properties, bond and reaction energies, reaction pathways, orbits, and charges). Features include fundamental algorithms, model chemistries, geometry optimizations and reaction modeling, ONIOM calculations, excited states, self-consistent reaction field solvation models, command-line interface, and integrations with third-party software.