MO-G (previously MOPAC) is a general-purpose semi-empirical molecular orbital package for the study of molecular structures and reactions in solid state, solution and gas phase. Quantum methods are used to compute structure and properties such as molecular orbitals, vibrational spectra, thermodynamic quantitiesand isotopic substitution effects of molecules, radicals, ions, peptides and polymers. MO-G is also used to generate descriptors for quantitative structure - property (or activity) relationships, to predict wide variety of biological and physicochemical properties including carcinogenicity, vapor pressure, water solubility and reaction rates.
Together with MO-G we distribute MO-S (previously MOS-F) - a semiempirical molecular orbital package dedicated for calculations of spectroscopic properties of a molecule.
Use MO-G to research:
Macromolecules: very fast, patented, linear-scaling MOZYME algorithm optimizes proteins and DNA.
Materials: d-orbitals, crystals, geometry in electric fields, NLO, 2D/3D periodic boundaries.
Polymers: band structures, phonon spectra, Young's modulus, tensile strength.
Dyes: MOS-F for UV spectra prediction, intersystem crossing, excited states in solution.
Synthesis: thermodynamics, kinetics, transition-states, reaction paths, solvation, catalysis.