Gaussian '16

Gaussian '16 is now available on Odyssey. To use it, add the following lines to ~/.bashrc:

. /n/sw/g16_nehalem/setup.bash

Two builds of Gaussian are available: nehalem (older processors) and broadwell (newer processors). The setup script above should auto-detect which version you need.

NBO 6 has been installed as well. To use it, use the pop=nbo6read keyword in your Gaussian input file. Here is an example for water:

#p hf/3-21g pop=nbo6read


0 1
O 0.000 0.000 0.0
H 0.757 0.586 0.0
H -0.757 0.586 0.0


GaussView for PC and Mac can be obtained from the RC software download page. GMMX, a new addon that allows you to perform molecular mechanics calculations in GaussView, is also available.

If you wish to use Gaussian '09 for some reason, use

module load gaussian/09_D.01-fasrc01

Both Gaussian '09 Rev D and Gaussian '16 include dispersion-corrected density functionals. For more information, see this page and click on "more" and "EmpiricalDispersion."