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pysisyphus
pysisyphus PublicPython suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.
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thermoanalysis
thermoanalysis PublicStand-alone thermochemistry in python for ORCA and Gaussian.
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sympleints
sympleints PublicMolecular integrals over Gaussian basis functions using sympy.
Python 12
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