Automatic purpose-driven basis set truncation for time-dependent Hartree–Fock and density-functional theory

Real-time time-dependent density-functional theory (RT-TDDFT) and linear response time-dependent density-functional theory (LR-TDDFT) are two important approaches to simulate electronic spectra. However, the basis sets used in such calculations are usually the ones designed mainly for electronic gro...

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Detalles Bibliográficos
Autores principales: Han, Ruocheng, Mattiat, Johann, Luber, Sandra
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2023
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9822955/
https://www.ncbi.nlm.nih.gov/pubmed/36609507
http://dx.doi.org/10.1038/s41467-022-35694-4

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9822955/
https://www.ncbi.nlm.nih.gov/pubmed/36609507
http://dx.doi.org/10.1038/s41467-022-35694-4

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