SIESTA is both a method and its computer program implementation, to perform efficient electronic structure calculations and ab initio molecular dynamics simulations of molecules and solids. More information can be found from here.
Chemical Engineering & Chemistry
The February 2014 SUG HPC Tech Talk focused on using the NVIDIA GPUs for computational chemistry. Slides are attached.
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: