Gaussian, Inc. develops, licenses, and supports the Gaussian and GaussView computational chemistry software. These state-of-the-art packages allow you to model complex chemical reactions and substances at the highest available levels of accuracy. They are used by chemists, chemical engineers, materials scientists, and other researchers worldwide.

Gaussian 16 is the latest version of the Gaussian series of electronic structure programs, used by chemists, chemical engineers, biochemists, physicists and other scientists worldwide. Gaussian 16 provides a wide-ranging suite of the most advanced modeling capabilities available. You can use it to investigate the real-world chemical problems that interest you, in all of their complexity, even on modest computer hardware.

The ONIOM method, implemented in Gaussian 16, is applicable to large molecules in many other areas, including enzyme reactions, reaction mechanisms for organic systems, cluster models of surfaces and surface reactions, photochemical processes of organic species, substituent effects and reactivity of organic and organometallic compounds, and homogeneous catalysis. Gaussian 16 can compute relevant spectroscopic constants and related molecular properties, as well as predict a variety of spectra (IR, Raman, UV/Vis, NMR and many more). Additionally, the program can also report the atomic contributions to the molecular orbitals.

Core Methods


Users at FAU

Tips on Usage at RRZE

  • Gaussian is currently mainly used at the facilities of CCC instead of RRZE’s HPC systems due to the need of long run times.

Further Information