MOPAC Manual: A General Molecular Orbital Package
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, PM3, and MINDO/3 and combines the calculations of vibrational spectra, thermodynamic quantities, isotopic substitution effects, time dependent effects, and force constants in a fully integrated program. Elements parametrized at the MNDO level include Hydrogen, Lithium, Beryllium, Boron, Carbon, Nitrogen, Oxygen, Fluorine, Aluminum, Silicon, Phosphorus, Sulfur, Chlorine, Chromium, Germanium, Tin, Mercury, Lead, Iodine. Within the electronic part of the calculation, molecular and localized orbitals excited states up to sextets, chemical bond indices, charges, tec.are computed. Both intrinsic and dynamic reaction coordinates can be calculated. A available for studying chemical reactions.
Document Details
- Document Type
- Technical Report
- Publication Date
- Dec 01, 1988
- Accession Number
- ADA204003
Entities
People
- James J. Stewart
Organizations
- Air Force Research Laboratory