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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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