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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| Description | scientific article published on 28 June 2019 |
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author: Kuan-Yu Liu Bhaskar Rana John M Herbert |
| Publication date | June 28, 2019 |
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