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NWChem is a computational (ab initio) chemistry package that is designed to run on high-performance parallel supercomputers as well as conventional workstation clusters. It aims to be scalable both in its ability to treat large problems efficiently, and in its usage of available parallel computing resources. NWChem has been developed by the High-performance Computational Chemistry group in the Environmental Molecular Sciences Laboratory (EMSL) at the Pacific Northwest National Laboratory (PNNL). The suite utilizes parallel-programming tools (TCGMSG and the Global Array Library) developed by PNNL staff. Most of the tool and scalable algorithm development has been funded by the High Performance Computing and Communications Initiative (HPCCI) grand-challenge software program. The vast majority of the implementation has been funded by the EMSL Construction Project.

Current Version:   3.2.1

License Type:   ??

Home Site:

Source Code Availability:   ??

Available Binary Packages:

  • Debian Package:   No
  • RedHat RPM Package:   No
  • Other Packages:   No

Targeted Platforms:

Intel Paragon, Cray T3D, IBM SP2, KSR-2, SGI SMP systems, SUN, Workstation networks, Linux

Software/Hardware Requirements:

See Doc for Details

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