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By clicking on the file names, MESMER input files can be viewed. In order to view the graphical input, these files must be opened with Firefox. Alternatively, to view the xml structure use either the view source option in your browser, or open the files in an xml editor.

Example

Description

AcetylO2

Extended example of general multiwell system

Butyl_H_to_Butane

Demonstrates the use of ab initio Hessians to project torsion from the  vibrational normal modes

DefinedTunellingCoefficients

Demonstrates the use of defined     pre-defined tunnelling coefficients

Ethyl_H_to_Ethane

Demonstrates the application of hindered rotors using an ab initio potential.

H2Ominimal

This simple association demonstrates the use of the librarymols.xml file.

i-propyl

Demonstrates the use of an analytic hindering potential.

Methoxymethyl

This example shows of the analytic representation feature.

Methyl_H_to_Methane

Demonstrates how to read in transitions state sums of states from an external calculation.

OH_NO_to HONO

This example fits experimental data using the Marquardt algorithm.

OH-acetylene

This is an example of a reaction containing a bimolecular sink term.

spin_forbidden_kinetics

Examples showing how to invoke spin forbidden RRKM theory. 

Prior Distribution

Demonstrates how to initialise a prior distribution of internal energy