NWChem: new functionality

Authors:
Theresa L. Windus;Eric J. Bylaska;Michel Dupuis;So Hirata;Lisa Pollack;Dayle M. Smith;T. P. Straatsma;Edoardo Aprà
Affiliations:
Pacific Northwest National Laboratory, Richland, WA;Pacific Northwest National Laboratory, Richland, WA;Pacific Northwest National Laboratory, Richland, WA;Pacific Northwest National Laboratory, Richland, WA;Pacific Northwest National Laboratory, Richland, WA;Pacific Northwest National Laboratory, Richland, WA;Pacific Northwest National Laboratory, Richland, WA;Pacific Northwest National Laboratory, Richland, WA
Venue:
ICCS'03 Proceedings of the 2003 international conference on Computational science
Year:
2003

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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 NW Chemarchitecture and highlight some of the new capabilities in NW Chem.