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Slight rotation of molecule before computing Hessian

Open TyBalduf opened this issue 11 months ago • 0 comments

This might not be a bug, but I couldn't find an explanation for why this was done. Before computing the numerical Hessian, several small rotations are applied to the molecule: https://github.com/grimme-lab/xtb/blob/41059b44d84a07dfd99a051e4409ef654faca939/src/hessian.F90#L143.

This leads to (small) deviations in comparison to manual calculation of the numeric Hessian or computing it via the C-API. Is there a reason this is done?

TyBalduf avatar Mar 20 '25 16:03 TyBalduf