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Institute for Advanced Simulation (IAS)

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Environmental Molecular Sciences Laboratory (EMSL) at the Pacific Northwest National Laboratory (PNNL)

NWChem is a computational chemistry package designed to run on high-performance parallel supercomputers. Code capabilities include the calculation of molecular electronic energies and analytic gradients using Hartree-Fock self-consistent field (SCF) theory, Gaussian density function theory (DFT), and second-order perturbation theory. For all methods, geometry optimization is available to determine energy minima and transition states. Classical molecular dynamics capabilities provide for the simulation of macromolecules and solutions, including the computation of free energies using a variety of force fields. NWChem is scalable, both in its ability to treat large problems efficiently, and in its utilization of available parallel computing resources.



Contact: Dr. Thomas Mueller