Abstract: AMSOLRATE is a set of FORTRAN 77 subprograms and Unix scripts for interfacing the POLYRATE dynamics program and the AMSOL electronic structure program for the purpose of direct dynamics calculations of chemical reaction rates of polyatomic species. Reaction rates may be calculated for reactions in the gas phase or in liquid-phase solutions. The interface is based on the POLYRATE hooks protocol. The dynamical methods used are variational or conventional transition state theory and multidimensional semiclassical approximations for tunneling and nonclassical reflection. Gas-phase rate constants may be calculated by any of the dynamical methods available in the POLYRATE-version 8.5.1 program for canonical or microcanonical ensembles or for specific vibrational states of selected modes with translational, rotational, and other vibrational modes treated thermally. Reaction rates in liquid-solutions may be calculated by either the separable equilibrium solvation (SES), equilibrium solvation path (ESP), or nonequilibrium solvation (NES) approximation. 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 dynamical methods are available. In the single-level mode, potential energies and gradients can be calculated by any of the semiempirical molecular orbital methods in the AMSOL version 6.6 package, with or without reaction fields and atomic surface tensions to represent the solvent. In the dual-level mode, these same options are available for the lower-level part of the calculation, and higher-level data are read from an external file.
The user needs to obtain all three of the following packages:
From the University of Minnesota: