Accession Number : ADA188623

Title :   MOPAC Manual. A General Molecular Orbital Package. Fourth Edition.

Descriptive Note : Technical rept. Jul 86-Oct 87,

Corporate Author : FRANK J SEILER RESEARCH LAB UNITED STATES AIR FORCE ACADEMY CO

Personal Author(s) : Stewart, James J

PDF Url : ADA188623

Report Date : Oct 1987

Pagination or Media Count : 170

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, AM1, and MINDO/3 and combines the calculations of vibrational spectra, thermodynamic quantities, isotopic substitution effects, and force constants in a fully integrated program. Elements parameterized at the MNDO level include Hydrogen, Lithium, Beryllium, Boron, Carbon, Nitrogen, Oxygen, Fluorine, Aluminum, Silicon, Phosphorus, Sulfur, Chlorine, Chromium. Within the electronic part of the calculation, molecular and localized orbitals excited states up to sextets, chemical bond indices, charges, etc. are computed. Both intrinsic and dynamic reaction coordinates can be calculated. A transition-state location routine and two transition-state optimizing routines are available for studying chemical reactions. Keywords: Semi-empirical calculations.

Descriptors :   *CHEMICAL REACTIONS, *IONS, *LINEAR SYSTEMS, *MOLECULAR ORBITALS, *MOLECULES, *POLYMERS, *MATHEMATICAL ANALYSIS, BERYLLIUM, BORON, CARBON, CHEMICAL BONDS, CHLORINE, CHROMIUM, CONSTANTS, COORDINATES, DYNAMICS, FLUORINE, FORCE(MECHANICS), HYDROGEN, INTEGRATED SYSTEMS, ISOTOPES, LITHIUM, NITROGEN, OXYGEN, RESPONSE, SILICON, SUBSTITUTES, THERMODYNAMIC PROPERTIES, VIBRATIONAL SPECTRA

Subject Categories : Physical Chemistry

Distribution Statement : APPROVED FOR PUBLIC RELEASE