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