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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...
| Autores principales: | , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2021
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| 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 |