Gaussian is a general-purpose computational chemistry software package that supports various molecular mechanics, semi-empirical quantum chemistry, self-consistent field, Møller–Plesset perturbation, built-in-density-functional-theory, complete active space (CAS), and other quantum chemistry method calculations to simulate chemical interactions. GaussView is the optional graphical user interface for Gaussian. GMMX is an add-on for GaussView that enables conformational searches within GaussView.
Gaussian, GaussView, and GMMX are available for installation and supported on all RTS computational resources. The current RTS-supported versions are Gaussian 16, GaussView 6, and GMMX 3.
These applications are commercial products, and most users will need to purchase licenses to use them (or be enrolled in a course that provides access).
Free or freely available equivalent or partially equivalent software packages include GAMESS/Firefly, ORCA, and Dalton.
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