Accession Number : ADA191797

Title :   MOPAC Workshop Manual.

Descriptive Note : Technical rept.d Aug 87-Jan 88,

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

Personal Author(s) : Dymek, Chester J , Jr ; Steward, James J ; Storch, Donn M

PDF Url : ADA191797

Report Date : 01 Feb 1988

Pagination or Media Count : 48

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.

Descriptors :   *CHEMICAL REACTIONS, *IONS, *MOLECULAR ORBITALS, *POLYMERS, *QUANTUM THEORY, CHEMISTRY, COMPUTATIONS, CONSTANTS, FORCE(MECHANICS), INTEGRATED SYSTEMS, ISOTOPES, LINEAR SYSTEMS, MANUAL OPERATION, MATHEMATICS, MOLECULES, SUBSTITUTES, THERMODYNAMIC PROPERTIES, VIBRATIONAL SPECTRA, WORKSHOPS

Subject Categories : Physical Chemistry

Distribution Statement : APPROVED FOR PUBLIC RELEASE