The February 2014 SUG HPC Tech Talk focused on using the NVIDIA GPUs for computational chemistry. Slides are attached.
Chemical Engineering & Chemistry
The Cambridge Structural Database (CSD) contains complete structure information on hundreds of thousands of small molecule crystals. The Cambridge Crystallographic Data Centre (CCDC) is a suite of programs for CSD search and analysis. The Cambridge Crystallographic Data Centre Home Page has additional information.
Several versions are available at OSC. Search for csd in this list:
Gaussian is the most popular general purpose electronic structure program. Its latest version, g09, can perform density functional theory, Hartree-Fock, Möller-Plesset, coupled-cluster, and configuration interaction calculations among others. Geometry optimizations, vibrational frequencies, magnetic properties, and solution modeling are available. It performs well as black-box software on closed-shell ground state systems.
FLUENT is a state-of-the-art computer program for modeling fluid flow and heat transfer in complex geometries.
Availability & Restrictions
FLUENT is available on both the Glenn and Oakley clusters. The following versions are available: