Analytic Non-adiabatic Couplings for Selected Configuration Interaction via Approximate Degenerate Coupled Perturbed Hartree–Fock

[Image: see text] We use degenerate perturbation theory and assume that for degenerate pairs of orbitals, the coupled perturbed Hartree–Fock coefficients are symmetric in the degenerate basis to show [Image: see text] is the only modification needed in the original molecular orbital basis. This enab...

Descripción completa

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/PMC10687870/
https://www.ncbi.nlm.nih.gov/pubmed/37939698
http://dx.doi.org/10.1021/acs.jctc.3c00601

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10687870/
https://www.ncbi.nlm.nih.gov/pubmed/37939698
http://dx.doi.org/10.1021/acs.jctc.3c00601

Ejemplares similares