Titlebook: Computational Science — ICCS 2003; International Confer Peter M. A. Sloot,David Abramson,Albert Y. Zomaya Conference proceedings 2003 Sprin

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NWChem: New Functionalityurces 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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Market Research and Organizational Designraas energy functional are analyzed using the ansatz based on the . and .-wave cusp conditions for singlet and triplet pairs. It is shown that calculated correlation energies are improved substantially by the introduction of the frozen geminals.

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Sustainable Growth in Global Marketsurces 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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Conference proceedings 2003an 460 reviewed contributed and invited papers and span the whole range of computational science, from foundational issues in computer science and algorithmic mathematics to advanced applications in virtually all application fields making use of computational techniques. These proceedings give a unique account of recent results in the field..