Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections
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Updated
Sep 5, 2024 - Python
Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections
⚛️📈 Create and analyze chemical microkinetic models built from computational chemistry data. Crafted at the @geem-lab.
Python tools for automating routine tasks encountered when running quantum chemistry computations.
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