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Mopac is semiempirical molecular energy calculation program for chemistry and physics. From pkgsrc-wip, original from PR pkg/18046 by Osamu OISHI.
9 lines
651 B
Text
9 lines
651 B
Text
MOPAC is a general-purpose semi-empirical molecular orbital package for the
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study of chemical structures and reactions. The semi-empirical Hamiltonians
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MNDO, MINDO/3, AM1, and PM3 are used in the electronic part of the
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calculation to obtain molecular orbitals, the heat of formation and its
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derivative with respect to molecular geometry. Using these results MOPAC
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calculates the vibrational spectra, thermodynamic quantities, isotopic
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substitution effects and force constants for molecules, radicals, ions, and
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polymers. For studying chemical reactions, a transition state location
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routine and two transition state optimizing routines are available.
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