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QCMP019. MOPAC: A General Molecular Orbital
Package (IBM-PC Version) (Version 4.0)
by Norman E. Heimer, Jon T. Swanson and James
J. P. Stewart, Frank J. Seiler Research
Laboratory, U.S. Air Force Academy, Colorado
Springs, Colorado 80840
MOPAC is a general-purpose semiempirical molecular-orbital package for the study of chemical reactions. The semiempirical Hamiltonians MNDO, MINDO/3 and AM1 are implemented; and calculations of vibrational spectra, thermodynamic quantities, isotopic substitution effects and force constants for molecules, ions and radicals are combined in a fully integrated package. One limitation is that RHF radicals cannot be used with FORCE if the maximum number of allowed atoms is reduced. Within the electronic part of the calculation, eigenvectors and localized orbitals, chemical bond indices, charges, molecular orbitals etc. are calculable. For studying chemical reactions, a transition- state location routine and a transition-state optimizing routine are available.For potential users to get the most out of the program, they must understand how the program works, how to enter data, how to interpret the results--and what to do when things go wrong. While MOPAC calls upon many concepts in quantum theory and thermodynamics and uses some fairly advanced mathematics, the user who is not familiar with these specialized topics should not feel excluded from using it. On the contrary, MOPAC is written with the non-theoretician in mind. To this end, the data are kept as simple as possible; this means that users can give their attention to the chemistry involved and not concern themselves with quantum and thermodynamic exotica. THIS VERSION OF PC MOPAC HAS NOT BEEN SPLIT INTO SEVERAL SEGMENTS AS HAS QCMP017. This version assumes that the user has a hard disk with at least 10 Mb of storage. As with QCMP017, there are limitations as to the largest molecule which can be dealt with; the limits on this version are 8 heavy and 8 light atoms. FORTRAN 77 (Microsoft FORTRAN) Lines of Code: 18,000 |