MOPAC Manual (Version 3.10) A General Molecular Orbital Package -- Cray- XMP Version
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 parametrized at the MNDO level include H, Li, Be, B, C, N, O, F, Al, Si, P, S, C1, Cr, Ge, Br, Sn, Hg, Pb, and I. 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.
Document Details
- Document Type
- Technical Report
- Publication Date
- Jun 01, 1986
- Accession Number
- ADA172100
Entities
People
- James J. Stewart
Organizations
- Air Force Research Laboratory