Followings are the examples of calculation of thermodynamic functions and equilibrium constants.
Processing GPOP format files
*.gpo, can be directly used by diagnostics and analysis tools named as
gpop6*. However, FURTHER INFORMATION, such as the energy and information of the hindered rotor, is required for the thermodynamics and rate constants calculations (
prepum). Additional informations must be provided in the modification information files,
*.mod, and the GPOP-format files SHOULD be re-processed (modified) by
gpop3tstprogram before they are used for
etln500.mod, provided in the
sampledirectory, and compare them with the template modification files generated by
gpop1scfcreates a template
ethyl500.gpo, but, when
*.modfile with the same name already exists, a template is generated with different name, for example,
ethyl500.modadds a internal rotator, and the file is different from the automatically generated template,
etln500.modis used as generated.
.modfile. At least, the energy (
energyTST) must be provided here, unless you happen to use CBS-QB3 method for energy evaluation. For other methods,
*.modfiles, however, this is usually not satisfactory.
.mod, manually. The pre-processor cannot read out the Gaussian output for atomic species since it does not contain useful infomation such as the structure of the molecule or the vibrational frequency.
hatom500.gpo, are now ready for thermodynamic calculations.
Calculating thermodynamic functions for a single species
ethyl500.csv, which contains the thermodynamic calculation results, should be created if the calculations were done successfully. This will also create
ethyl500.lstwhich can be used as an input to THERMFIT program (developed by Prof. Bozzelli; available in THERM program suit) which generates 7-coefficient NASA polynomial format file for thermodynamic data, which is commonly used by the softwares such as Chemkin.
Calculating equilibrium constants for a reaction
ethylCHdissoc.rxn, must be in the current directory.