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...

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Detalles Bibliográficos
Autores principales: Folkestad, Sarai Dery, Matveeva, Regina, Høyvik, Ida-Marie, Koch, Henrik
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2022
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

Internet

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

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