SSUMES: Steady-State Unimolecular Master-Equation Solver

SSUMES (acronym for Steady-State Unimolecular Master-Equation Solver) is a collection of programs to obtain steady-state solutions to master-equation for the unimolecular decomposition, recombination, and complex-forming reactions with multiple wells and multiple channels. It uses a modified version of the RRKM program in the UNIMOL program suite [1] developed by Prof. Gilbert and co-workers to calculate density of states and microscopic rate constants.

[1] 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.

UNIMOL (RRKM)

rrkmth

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.

SSUMES programs

carate	solves steady-state chemical-activation problem (complex-forming reaction).
diseig	solves steady-state dissociation problem as an eigenvalue problem.
dislit	solves steady-state dissociation problem by iteratively solving linear-equation system.
catime	calculates time-dependent solution to chemical-activation problem (complex-forming reaction).
distim	calculates time-dependent solution to dissociation problem.
fitcheb	fits the rate coefficients, k(T, p), to the Chebyshev-polynomial expression.
kcheb	calculates the rate coefficients, k(T, p), from a set of Chebyshev-polynomial coefficients.

UNIMOL (other components and tools)

mas55c3	is a modified version of the MASTER program in the UNIMOL suite. It can be used to obtain steady-state solutions for single-well problems. Details of the MASTER input file are described here.
rdmas	converts a file generated by rrkmth to a csv-format file. Used to manipulate the density of states and/or microscopic rate constants.
frmmas	back-converts a csv-format file to rrkmth format.