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NWChem | by EMSL
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By mixing and matching choices from among 70 options, scientists Pacific Northwest and Argonne national laboratories and the University of Buffalo modeled water's behavior in surface and subsurface reactions and heterogeneous atmospheric processes, e.g., the formation of clouds. The scientists ranked the accuracy of seven different functionals or mathematical expressions used in density functional theory (DFT). Using NWChem, a computational chemistry package that runs on supercomputers, the work was completed as part of a Computational Grand Challenge proposal on EMSL’s Chinook supercomputer. The published article quickly became a popular download from the Journal of Chemical Physics.

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Taken on May 4, 2010