15 lines
902 B
Plaintext
15 lines
902 B
Plaintext
MOPAC (Molecular Orbital PACkage) is a powerful computational chemistry
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software that employs semi-empirical quantum chemistry methods to study
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molecular and periodic structures. Developed since 1981, it offers a
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balance of computational speed and accuracy for a wide range of
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applications in chemistry and materials science.
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MOPAC implements various semi-empirical models, including AM1, PM3, PM6,
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and PM7. It performs geometry optimization, transition-state optimization,
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and vibrational analysis. Key features include solvation models (COSMO),
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support for periodic boundary conditions, and the unique MOZYME solver
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for rapid calculations on large systems, such as biomolecules and
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materials. MOPAC also calculates gas-phase thermodynamics, molecular
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polarizability, and integrates with numerous graphical user interfaces
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and other chemistry software. It supports 83 elements of the periodic table.
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