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