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Include frequency calculations #116

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WardLT opened this issue Oct 12, 2023 · 1 comment

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WardLT commented Oct 12, 2023

We should eventually include vibrational calculations so that we can compute free energies, etc.

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WardLT commented Oct 12, 2023 •

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Vibrations can also be used to accelerate the optimizations. Talk to @hieuadoan about his procedure for HBE molecules

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