MOPAC is a general-purpose semi-empirical molecular orbital package for the study of chemical structures and reactions. The semi-empirical Hamiltonians MNDO, MINDO/3, AM1, and PM3 are used in the electronic part of the calculation to obtain molecular orbitals, the heat of formation and its derivative with respect to molecular geometry. Using these results MOPAC calculates the vibrational spectra, thermodynamic quantities, isotopic substitution effects and force constants for molecules, radicals, ions, and polymers. For studying chemical reactions, a transition state location routine and two transition state optimizing routines are available. For 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.
The Linux adaptation is based on the public domain version of the MOPAC 7 source files.
Current Version: 7.01
License Type: Public Domain
Source Code Availability: Yes
Available Binary Packages:
mopac7-elf-linux.tar.gz: ( max. 30 H and 30 heavy atoms) 32 Mbyte
mopac-7.01-3.i386.rpm: (max. 60 H and 60 heavy atoms) 80 Mbyte
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