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Let me ask a question about the differentiation of Non-Adiabatic Couplings (NACs), specifically the terms $D_{IJ}$ and $d_{ij}$.

According to the Pyxaid paper, the set of $D_{IJ}$ computed via Slater Determinant (SD) basis are equal to the set of $d_{ij}$ from a one-electron orbital basis; so $D_{IJ}$ is computed numerically by differentiating $d_{ij}$. According to Libra-X, however, $D_{IJ}$ is directly differentiated. $D_{IJ}$ in the latter case seems less precise than that in the former because $D_{IJ}$ = $d_{ij}$ * (non-unity couplings of one electron orbital basis).

How important is the difference?

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    $\begingroup$ Can you add links or references to the Pyxaid and Libra-X papers? It's difficult to answer the question without these. $\endgroup$ – pentavalentcarbon Aug 31 '17 at 13:04
  • $\begingroup$ Coincidentally I just came across this link, it's a starting point: groups.google.com/forum/#!forum/quantum-dynamics-hub $\endgroup$ – pentavalentcarbon Aug 31 '17 at 22:29
  • $\begingroup$ I'll ask this question in the google forum you showed me. Thank you! $\endgroup$ – kosuke Sep 1 '17 at 1:50

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