Copyright © 1998–2020 by A. Miyoshi
SSUMES reference manual - structure of usage
SSUMES reference manual -
structure of usage
Structure of usage
The solvers in SSUMES program package only solves the
master-equation, and the necessary informations, density of states
and microscopic rate constants must be prepared by other programs.
The program rrkmth which is the modified version of RRKM program
in the UNIMOL suite does prepare these informations, and the SSUMES
components accepts the file generated by rrkmth as is, or with only
minor modifications.
The input file for
rrkmth is originally intended to be
prepared manually by using text editors. However, the preparation
of the RRKM input is a bit complicated and it is not easy to add or
delete new channels for dissociation and isomerization.
For this purpose,
prepum program in
GPOP can be used to prepare the RRKM input from
the output of
Gaussian. The GPOP suite can also be useful
to calculate the TST (high-pressure limiting) rate constants and
equilibrium constants needed to transform the results of SSUMES.
At the beginning, the relations between these programs looks complicated,
but they are arranged and separated into reasonable units.
The relations between program units are schematically shown below.