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Dispersion without Many-Body Density Distortion: Assessment on Atoms and Small Molecules
[Image: see text] The “fixed diagonal matrices” (FDM) dispersion formalism [Kooi, D. P.; et al. J. Phys. Chem. Lett.2019, 10, 153730865464] is based on a supramolecular wave function constrained to leave the diagonal of the many-body density matrix of each monomer unchanged, reducing dispersion to a...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American
Chemical Society
2021
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8047766/ https://www.ncbi.nlm.nih.gov/pubmed/33689322 http://dx.doi.org/10.1021/acs.jctc.1c00102 |