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Linear-Scaling Implementation of Multilevel Hartree–Fock Theory

[Image: see text] We introduce a new algorithm for the construction of the two-electron contributions to the Fock matrix in multilevel Hartree–Fock (MLHF) theory. In MLHF, the density of an active molecular region is optimized, while the density of an inactive region is fixed. The MLHF equations are...

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Detalles Bibliográficos
Autores principales:	Goletto, Linda, Kjønstad, Eirik F., Folkestad, Sarai D., Høyvik, Ida-Marie, Koch, Henrik
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2021
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8675138/ https://www.ncbi.nlm.nih.gov/pubmed/34747179 http://dx.doi.org/10.1021/acs.jctc.1c00299

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