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Explore fitting lower-energy molecules more accurately #21

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WardLT opened this issue Nov 8, 2023 · 0 comments
Open

Explore fitting lower-energy molecules more accurately #21

WardLT opened this issue Nov 8, 2023 · 0 comments

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@WardLT
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WardLT commented Nov 8, 2023

We seem to systematically underestimate the ZPE, which could be a result of fitting to higher energy structures that are more likely to be at higher displacements the anaharmonic region of the PES.
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