Quiver•HS

A program to run calculations on log output Gaussian files to compute isotope effects.

Overview of Functions

• 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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