Gaussian

Gaussian is used to study molecules and reactions of definite or potential interest, including both stable species and compounds which are difficult or impossible to observe experimentally: short-lived intermediates, transition structures, etc. It can predict energies, molecular structures, vibrational frequencies-along with the numerous molecular properties that are derived from these three basic computation types-for systems in the gas phase and in solution, and it can model them in both their ground state and excited states.

Usage Instructions: 

Gaussian '09 is available for batch submission on Triton.

Use the utility submit-g09 to easily submit Gaussian jobs to the queue.

GaussView is also available via Triton.  To use it, connect to Triton using display forwarding, and:

source /share/apps/gaussian/g09_login.csh
gv