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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...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Nature Publishing Group UK
2023
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| Materias: | |
| 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 |