Published in
American Chemical Society, Journal of Physical Chemistry Letters, 14(10), p. 3877-3886, 2019
DOI: 10.1021/acs.jpclett.9b01214
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Variational Formulation of the Generalized Many-Body Expansion with Self-Consistent Charge Embedding: Simple and Correct Analytic Energy Gradient for Fragment-Based ab Initio Molecular Dynamics
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