Amiel’s diabatic gradients paper accepted

Amiel’s paper on diabatic gradients has just been accepted by J. Chem. Phys.. Preprint: doi.org/10.26434/chemrxiv-2023-rbv43 This opens the door to some interesting developments, including towards the ability to solve the “inverse electronic structure” problem: which molecular geometry stabilizes a particular electronic structure, or maximizes an electronic coupling. We expect this to find use in the rational design of optoelectronic molecules, among other applications.

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