Efficient Implementation of Density Functional Theory Based Embedding for Molecular and Periodic Systems Using Gaussian Basis Functions

[Image: see text] A practical and effective implementation of density functional theory based embedding is reported, which allows us to treat both periodic and aperiodic systems on an equal footing. Its essence is the expansion of orbitals and electron density of the periodic system using Gaussian b...

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Detalles Bibliográficos
Autores principales: Sharma, Manas, Sierka, Marek
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2022
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9648187/
https://www.ncbi.nlm.nih.gov/pubmed/36223886
http://dx.doi.org/10.1021/acs.jctc.2c00380

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9648187/
https://www.ncbi.nlm.nih.gov/pubmed/36223886
http://dx.doi.org/10.1021/acs.jctc.2c00380

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