Cargando…
Vertical Ionization Potentials and Electron Affinities at the Double-Hybrid Density Functional Level
[Image: see text] The double-hybrid (DH) time-dependent density functional theory is extended to vertical ionization potentials (VIPs) and electron affinities (VEAs). Utilizing the density fitting approximation, efficient implementations are presented for the genuine DH ansatz relying on the perturb...
| Autores principales: | , |
|---|---|
| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2023
|
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10339736/ https://www.ncbi.nlm.nih.gov/pubmed/37326360 http://dx.doi.org/10.1021/acs.jctc.3c00363 |