NWChem: new functionality
作者： Theresa L. Windus , Eric J. Bylaska , Michel Dupuis , So Hirata , Lisa Pollack
关键词:
摘要: NWChem is a computational chemistry code designed for efficient execution on massively parallel computers. Through effective use of the aggregate resources such computers, enables much larger and more accurate production simulations than previously feasible. In this paper we briefly describe NW Chemarchitecture highlight some new capabilities in Chem.
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