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.
Revised: June 29, 2011 |
Published: June 1, 2003
Citation
Windus T.L., E.J. Bylaska, M. Dupuis, S. Hirata, L.A. Pollack, D.M. Smith, and T. Straatsma, et al. 2003.NWChem: New Functionality. In 3rd International Conference on Computational Science; Lecture notes in computer science, edited by Sloot, P., 2660, 168-180. Berlin:Springer.PNNL-SA-38145.