Gaussian
Software description
Gaussian is a versatile program for electronic structure modelling that provides a wide-ranging suite of advanced modeling capabilities. Starting from the fundamental laws of quantum mechanics, Gaussian predicts the energies, molecular structures, vibrational frequencies and molecular properties of compounds and reactions in a wide variety of chemical environments. Gaussian’s models can be applied to both stable species and compounds which are difficult or impossible to observe experimentally, whether due to their nature (e.g., toxicity, combustibility, radioactivity) or their inherent fleeting nature (e.g., short-lived intermediates and transition structures).
The installations also include the GaussView 6 GUI, which offers a rich set of building and visualization capabilities.
License
Gaussian and GaussView are freely available to our academic users. See: www.nsc.liu.se/software/software-licensing/gaussian/
Homepage: www.gaussian.com/
NSC documentation
Available Modules
16.C.01-avx2-nsc1-bdist
This is the official gaussian AVX2 binaries with Linda for multi-node parallel jobs.
Load with:
[user@system ~]$ module load Gaussian/16.C.01-avx2-nsc1-bdist
Online documentation
09.E.01-avx-nsc1-bdist
This is the official gaussian AVX binaries with Linda for multi-node parallel jobs.
Load with:
[user@system ~]$ module load Gaussian/09.E.01-avx-nsc1-bdist