TAO-DFT with the Polarizable Continuum Model

For the ground-state properties of gas-phase nanomolecules with multi-reference character, thermally assisted occupation (TAO) density functional theory (DFT) has recently been found to outperform the widely used Kohn–Sham DFT when traditional exchange-correlation energy functionals are employed. Ai...

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Detalles Bibliográficos
Autores principales: Seenithurai, Sonai, Chai, Jeng-Da
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2023
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10222483/
https://www.ncbi.nlm.nih.gov/pubmed/37242010
http://dx.doi.org/10.3390/nano13101593

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10222483/
https://www.ncbi.nlm.nih.gov/pubmed/37242010
http://dx.doi.org/10.3390/nano13101593

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