MOPAC Manual (Version 3.10) A General Molecular Orbital Package -- Cray-XMP Version

摘要

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.