Second-Order CASSCF Algorithm with the Cholesky Decomposition of the Two-Electron Integrals

[Image: see text] In this contribution, we present the implementation of a second-order complete active space–self-consistent field (CASSCF) algorithm in conjunction with the Cholesky decomposition of the two-electron repulsion integrals. The algorithm, called norm-extended optimization, guarantees...

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Detalles Bibliográficos
Autores principales: Nottoli, Tommaso, Gauss, Jürgen, Lipparini, Filippo
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2021
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8582256/
https://www.ncbi.nlm.nih.gov/pubmed/34719925
http://dx.doi.org/10.1021/acs.jctc.1c00327

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8582256/
https://www.ncbi.nlm.nih.gov/pubmed/34719925
http://dx.doi.org/10.1021/acs.jctc.1c00327

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