Chemical Engineering & Chemistry

SIESTA

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.

Gaussian

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

FLUENT is a state-of-the-art computer program for modeling fluid flow and heat transfer in complex geometries.

<--break->

Availability & Restrictions

FLUENT is available on both the Glenn and Oakley clusters.  The following versions are available:

Subscribe to RSS - Chemical Engineering & Chemistry