Basic HTML version of Foils prepared April 5 97

Foil 3 Projects Underway or Anticipated

From Overview of NPAC Research in Computational Chemistry Visit by CEWES Team -- Mar 25 1997. by David Bernholdt *

1 Parallelization of MOPAC
2 Development of novel approaches to the MP2 problem suitable to large-scale calculations on MPPs
3 Parallel I/O in the SCF method (NWU, UIUC)
4 Parallel CCSD energy and gradients (PNNL)
5 DOE Grand Challenge "Computational Chemistry of Nuclear Waste Characterization and Processing: Relativistic Quantum Chemistry of Actinides" (PNNL, ANL, Eloret Inst., OSU, Duke, UT-Austin)
6 Various applications (PNNL, SU Chemistry)

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