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MOPAC2009
with giant molecule capability released November 2008
MOPAC2009
is the successor to a MOPAC2007, a semiempirical quantum chemistry
software package for the prediction of chemical properties and modeling
of chemical reactions. It is used by chemists and biochemists for both
research and teaching.
MOPAC2009
is a completely updated and rewritten version based on the public
domain MOPAC® 6 with many bug fixes and
several major enhancements added, including the new PM6 method.
MOPAC2009 now includes a linear scaling algorithm for geometry
optimizations on systems of up to 15,000 atoms.
Technical Info
New,
optimize giant molecules up to 15,000 atoms, e.g. proteins
New, PM6 parameterization using experimental and ab initio data
More accurate* heats of formation and geometries
All main group elements & transition metals parameterized
Serious errors from PM3 and AM1 corrected
Crystals, surfaces & polymers with periodic boundaries
FREE to academics
*compared to AM1, PM3 and some ab initio methods
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