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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

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