MOPAC Workshop Manual.
Technical rept.d Aug 87-Jan 88,
FRANK J SEILER RESEARCH LAB UNITED STATES AIR FORCE ACADEMY CO
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MOPAC 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, AMI, and MINDO3 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.
- Physical Chemistry