Double-Hybrid Density Functional Theory for Core Excitations: Theory and Benchmark Calculations

[Image: see text] The double-hybrid (DH) time-dependent density functional theory is extended to core excitations. Two different DH formalisms are presented utilizing the core–valence separation (CVS) approximation. First, a CVS-DH variant is introduced relying on the genuine perturbative second-ord...

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Detalles Bibliográficos
Autores principales: Mester, Dávid, Kállay, Mihály
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2023
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9979613/
https://www.ncbi.nlm.nih.gov/pubmed/36721871
http://dx.doi.org/10.1021/acs.jctc.2c01222

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9979613/
https://www.ncbi.nlm.nih.gov/pubmed/36721871
http://dx.doi.org/10.1021/acs.jctc.2c01222

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