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[REQUEST] Direct Evaluation of Slater Potential/Force/Hessian and Ehrenfest Force/Hessian #173

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PaulWAyers opened this issue Apr 17, 2024 · 0 comments
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@PaulWAyers
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Is there a specific integral/formula that you would like implemented?

We currently have the Ehrenfest Force/Hessian implemented using the virial theorem (via the stress tensor). It would be nice to have a direct implementation, using (fancier) integrals. This would have better numerical characteristics, as the virial-theorem-based definition has spurious nodes resulting from the fourth (force) and fifth (Hessian) derivatives of GTOs.

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James Anderson has notes on this, so the formulas are explicit (and worked out).

@PaulWAyers PaulWAyers added the enhancement New feature or request label Apr 17, 2024
@PaulWAyers PaulWAyers self-assigned this Apr 17, 2024
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