Nwchem: New Functionality
ICCS'03: Proceedings of the 2003 international conference on Computational science（2003）
Abstract
NWChem is a computational chemistry code designed for efficient execution on massively parallel computers. Through effective use of the aggregate resources of such computers, NWChem enables much larger and more accurate production simulations than previously feasible. In this paper we briefly describe the NWChem architecture and highlight some of the new capabilities in NWChem.
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Key words
NW Chem,NW Chemarchitecture,accurate production simulation,aggregate resource,computational chemistry code,effective use,efficient execution,new capability,parallel computer,new functionality
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