nwchem

NWChem is a computational chemistry software package. It was designed to run on high-performance parallel supercomputers as well as conventional workstation clusters. It aims to be scalable both in its ability to treat large problems efficiently, and in its usage of available parallel computing resources. NWChem has been developed by the Molecular Sciences Software group of the Theory, Modeling & Simulation program of the Environmental Molecular Sciences Laboratory (EMSL) at the Pacific Northwest National Laboratory (PNNL). Most of the implementation has been funded by the EMSL Construction Project.

Capabilities

Molecular mechanics
Molecular dynamics
Hartree-Fock (Self-consistent field method)
Density Functional Theory
Post-Hartree-Fock Perturbation theory methods

External Links

NWChem Homepage

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