Basic HTML version of Foils prepared 12 May 1996

Foil 51 Computational Chemistry at NPAC -- MOPAC

From General Collection of Foils for CRPC Annual Meeting CRPC Annual Meeting -- 14-17 May 1996 Argonne. by Geoffrey C. Fox


1 http:/www.npac.syr.edu/users/thlin/Mopac.html
2 Widely used nearly-free legacy application, 30,000 lines of Fortran77
3 Solves the Hartree-Fock/self-consistent field (SCF) problem using "semiempirical" (approximate) representations of the electronic interactions.
  • Applicable to large molecules (including biomolecules).
4 Majority of computations in concentrated in
  • construction of the Coulson electron density matrix (embarrasingly parallel: implemented in MPI)
  • diagonalization (the original Mopac routines replaced by PEIGS library developed at PNNL)
5 The parallel implementation is being tested on Cornell SP-2 now

in Table To:


Northeast Parallel Architectures Center, Syracuse University, npac@npac.syr.edu

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