MOPAC Workshop Manual.
Abstract
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 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.
Document Details
- Document Type
- Technical Report
- Publication Date
- Feb 01, 1988
- Accession Number
- ADA191797
Entities
People
- Chester J. Dymek Jr.
- Donn M. Storch
- James J. Steward
Organizations
- Air Force Research Laboratory