Basic HTML version of Foils prepared April 5 97

Foil 5 NWChem Background

From Overview of NPAC Research in Computational Chemistry Visit by CEWES Team -- Mar 25 1997. by David Bernholdt *
1 Most extensive "designed parallel" computational chemistry code available
2 Includes molecular dynamics (MD, MC), semiempirical, ab initio (SCF, MC-SCF, MP2, MR-CI, CCSD), and DFT
3 Works efficiently on both distributed- and shared- memory architectures
4 Supported on: Linux laptops, most unix workstations, workstation networks, SGI SMP systems, KSR, Intel Paragon, IBM SP, Cray T3x
5 Focus on scalability of algorithms, code
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