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Analytic Gradients for Selected Configuration Interaction
[Image: see text] We develop analytic gradients for selected configuration interaction wave functions. Despite all pairs of molecular orbitals now potentially having to be considered for the coupled perturbed Hartree–Fock equations, we show that degenerate orbital pairs belonging to different irredu...
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2023
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9933441/ https://www.ncbi.nlm.nih.gov/pubmed/36656261 http://dx.doi.org/10.1021/acs.jctc.2c01062 |