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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...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
MDPI
2023
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| 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 |