Copyright © 1998–2018 by A. Miyoshi
SSUMES - top
SSUMES : Steady-State Unimolecular
SSUMES (acronym for S
olver) is a collection of programs
to obtain steady-state solutions to master-equation for the unimolecular
recombination, and complex-forming reactions with multiple wells and
It uses a modified version of the RRKM program in the UNIMOL
program suit  developed by Prof. Gilbert and co-workers to calculate
density of states and microscopic rate constants.
 R. G. Gilbert, S. C. Smith, and M. J. T. Jordan, UNIMOL Program Suite,
available from the authors: School of Chemistry, Sydney University,
NSW 2006, Australia, 1993.
In order to obtain a distribution copy of the SSUMES, read the two
chapters, Distribution and Licensing and Download SSUMES.
For the brief look at how and what SSUMES does, see the chapters
through Installation to Quick Start step-5.
||is the RRKM program in UNIMOL Suite modified for tunneling,
hindered rotor, and rotational conformers treatments.
It can be used to prepare a file containing the density
of states, ρ(E), and microscopic rate coefficients,
k(E), for a well. Details of the RRKM input
file are described here.
||solves steady-state chemical-activation problem
||solves steady-state dissociation
problem as an eigenvalue problem.
||solves steady-state dissociation problem
by iteratively solving linear-equation system.
||calculates time-dependent solution to chemical-activation problem
||calculates time-dependent solution to dissociation problem.
||fits the rate coefficients, k(T, p), to
the Chebyshev-polynomial expression.
||calculates the rate coefficients, k(T, p),
from a set of Chebyshev-polynomial coefficients.
UNIMOL (other components and tools)
||is a modified version of the MASTER program in the UNIMOL Suit.
It can be used to obtain steady-state solutions for single-well
problems. Details of the MASTER input file are described here.
||converts a file generated by rrkmth to a csv-format file.
Used to manipulate the density of states and/or microscopic rate
||back-converts a csv-format file to rrkmth format.