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https://github.com/QChASM/AaronTools.py

Python tools for automating routine tasks encountered when running quantum chemistry computations.
https://github.com/QChASM/AaronTools.py

catalysis compchem computational-chemistry density-functional-theory dft dft-calculations gaussian ir-spectra orca-quantum-chemistry psi4 python quantum-chemistry quantum-chemistry-automation quasi-harmonic-approximation rrho steric-parameters sterimol-parameters thermochemistry vibrational-entropies

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Python tools for automating routine tasks encountered when running quantum chemistry computations.

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