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Implementation of Occupied and Virtual Edmiston–Ruedenberg Orbitals Using Cholesky Decomposed Integrals
[Image: see text] We present a trust-region optimization of the Edmiston–Ruedenberg orbital localization function. The approach is used to localize both the occupied and the virtual orbitals and is the first demonstration of general virtual orbital localization using the Edmiston–Ruedenberg localiza...
| 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/PMC9367017/ https://www.ncbi.nlm.nih.gov/pubmed/35856495 http://dx.doi.org/10.1021/acs.jctc.2c00261 |