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