Copyright © 1998–2018 by A. Miyoshi
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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 suit [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.
Distribution and Licensing
Download SSUMES
Installation
Quick Start step-1
Quick Start step-2
Quick Start step-3
Quick Start step-4
Quick Start step-5
Revision History
System Requirements

Reference Manuals

Intorduction
introduction to SSUMES
structure of SSUMES
Chebyshev-polynomial fit
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 Suit.  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.