A program to run calculations on log output Gaussian files to compute isotope effects.
- KIE Calculations on 4 log ouput files
- EIE Calculations on 2 log ouput files
- generation of data for a chosen temperature range
- output of data in Excel spreadsheets
- error handling of Gaussian log ouput files with unexpected values
- scaling of frequencies as determined by the user
- option of definition of rotational numbers
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