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Fragment Localized Molecular Orbitals
[Image: see text] We introduce the concept of fragment localized molecular orbitals (FLMOs), which are Hartree–Fock molecular orbitals localized in specific fragments constituting a molecular system. In physical terms, we minimize the local electronic energies of the different fragments, at the cost...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2022
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9367013/ https://www.ncbi.nlm.nih.gov/pubmed/35895631 http://dx.doi.org/10.1021/acs.jctc.2c00359 |