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grimme-lab / dxtb

Efficient And Fully Differentiable Extended Tight-Binding
https://dxtb.readthedocs.io
Apache License 2.0
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Hessian Matrix #88

Closed hoelzerC closed 1 year ago

hoelzerC commented 1 year ago

Calculation of hessian matrix does not work with McMurchie-Davidson implementation.

hoelzerC commented 1 year ago

Probably due to high autograd tolerances and hence related to https://github.com/grimme-lab/xtbML/issues/109