MORATE-version 8.5

Program Version: 8.5/P8.5.1-M5.09
Date: November 17, 2000
Manual Version Date: November 17, 2000
Copyright 1989-2001

Abstract: MORATE (Molecular Orbital RATE calculations) is a set of FORTRAN 77 subprograms and Unix shell scripts for interfacing the POLYRATE dynamics program and the MOPAC electronic structure program for the purpose of direct dynamics calculations of gas-phase chemical reaction rates of polyatomic species (and also atoms and diatoms as special cases).  The interface is based on the POLYRATE hooks protocol.  The dynamics methods used are variational or conventional transition state theory and multidimensional semiclassical approximations for tunneling and nonclassical reflection.  Rate constants may be calculated by any of the methods available in the POLYRATE-version 8.5 program for canonical or microcanonical ensembles or for specific vibrational states of selected modes with translational, rotational, and other vibrational modes treated thermally.  One may, if desired, optimize the orientation of the generalized transition state dividing surface, as well as its location along the reaction path.  Bimolecular and unimolecular reactions are included.  Both single-level and dual-level modes are available.  In single-level mode, potential energies and gradients can be calculated by any of the semiempirical molecular orbital methods in the MOPAC version 5.09mn package, in particular PM3, AM1, MNDO, and MINDO/3, and also by the NDDO-SRP method.  In dual-level mode, these options are available for the lower-level part of the calculation, and higher-level data is read from an external file for VTST-IOC or VTST-ISPE calculations.