MOPAC Workshop Manual. 2nd Edition

Abstract : MP4OPAC is a general-purpose, semi-empirical molecular orbital program for the study of chemical reactions involving molecules, ions, and linear polymers. It implements the semi-empirical Hamiltonians, MNDO, AMl, and MINDO/3, and combines the calculations of vibrational spectra, thermodynamic quantities, isotopic substitution effects, and force constants in a fully integrated program. This manuscript is designed to be used by participants in a 2-day workshop on the MOPAC computational chemistry program. It is aimed at beginning users, assuming some fundamental knowledge of quantum mechanics, but not requiring familiarity with the higher mathematics involved in molecular orbital calculations. This second edition adds three appendices containing information found to be of interest to attendees of the first three workshops.