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Given a datapoint and its derivative, fit a distribution with peak on its datapoint.
Python module for VPT2 calculations using Psi4 and QCEngine.
A package for doing vibrational perturbation theory
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Given a datapoint and its derivative, fit a distribution with peak on its datapoint.
Python module for VPT2 calculations using Psi4 and QCEngine.
A package for doing vibrational perturbation theory