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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Detalles Bibliográficos
Autor principal: Coe, Jeremy P.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2023
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

Internet

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

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