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    • MOPAC documentation and Chem3D online help

    • Presenter: Jesse Gordon , Company: PerkinElmer Informatics
    • Duration: 3 min
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  • Chem3D provides built-in searchable help for MOPAC, with references to MOPAC's full online documentation manual.

    The online help manual for ChemBio3D includes an entire section on MOPAC, using our fully-indexed and searchable documentation. However, because MOPAC is a sophisticated computational chemistry tool, we refer Chem3D users to the full online documentation written by MOPAC's author, for further details on MOPAC theory and implementation. This video demonstrates how to find detailed answers yourself, and directly addresses these common questions about MOPAC.

    Q:Where do I find MOPAC documentation in Chem3D?
    A: On the Help menu, indexed under "MOPAC", ChemBio3D includes a 27-item online manual, focussed on how to use MOPAC in Chem3D.

    Q: Where do I find more technical details?
    A: ChemBio3D's online help includes page references to MOPAC's full manual, which is available at http://www.openmopac.net/ -- this manual includes fuller descriptions of the theory underlying MOPAC and other aspects beyond basic usage.

    Q: When does each type of MOPAC calculation apply?
    A: MOPAC's full documentation included in its "Geometry" section a definition of applicable elements for each Hamiltonian. For example, the AM1 method does not apply to transition metals, while the PM6 method does.

    Q: How accurate are MOPAC's predictions?
    A: MOPAC's full documentation included in its "Accuracy" section a listing of average errors for numerous properties, from bond angles to heat capacity and entropy average errors.

    Click here to go to the MOPAC site.

    pKa, PM6, AM1, MOPAC, Chem3D, entropy, accuracy

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