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Riemannian Trust Region Method for Minimization of the Fourth Central Moment for Localized Molecular Orbitals
[Image: see text] The importance of localized molecular orbitals (MOs) in correlation treatments beyond mean-field calculation and in the illustration of chemical bonding (and antibonding) can hardly be overstated. However, the generation of orthonormal localized occupied MOs is significantly more s...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2023
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10291555/ https://www.ncbi.nlm.nih.gov/pubmed/37285307 http://dx.doi.org/10.1021/acs.jpca.3c01295 |