nwchem

High-performance computational chemistry software

NWChem aims to provide its users with computational chemistry tools that are scalable both in their ability to treat large scientific computational chemistry problems efficiently, and in their use of available parallel computing resources from high-performance parallel supercomputers to conventional workstation clusters. NWChem software can handle: * Biomolecules, nanostructures, and solid-state * From quantum to classical, and all combinations * Ground and excited-states * Gaussian basis functions or plane-waves * Scaling from one to thousands of processors * Properties and relativistic effects