Tag: Kinetic Isotope EffectKinisot.
A Python program to compute kinetic isotope effects from two Gaussian output files, one of which is a ground state and the other a transition state. The level of theory and basis set are detected from in the output files and the program will attempt to assign the appropriate scaling factor based on data from the Truhlar group. The program diagonalizes the mass-weighted Hessian matrices to obtain harmonic vibrational frequencies and Bigeleisen-Mayer Reduced Isotopic Partition Function Ratios. Kinisot is freely available (CC-BY license) from GitHub; alternatively, it can be installed from the command line with pipy: pip install kinisot.[Zenodo] [GitHub]