Greater transferability and accuracy of norm-conserving pseudopotentials using nonlinear core corrections

We present an investigation into the transferability of pseudopotentials (PPs) with a nonlinear core correction (NLCC) using the Goedecker, Teter, and Hutter (GTH) protocol across a range of pure GGA, meta-GGA and hybrid functionals, and their impact on thermochemical and non-thermochemical properti...

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Detalles Bibliográficos
Autores principales: Li, Wan-Lu, Chen, Kaixuan, Rossomme, Elliot, Head-Gordon, Martin, Head-Gordon, Teresa
Formato: Online Artículo Texto
Lenguaje:English
Publicado: The Royal Society of Chemistry 2023
Materias:
Chemistry
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10566506/
https://www.ncbi.nlm.nih.gov/pubmed/37829021
http://dx.doi.org/10.1039/d3sc03709f

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10566506/
https://www.ncbi.nlm.nih.gov/pubmed/37829021
http://dx.doi.org/10.1039/d3sc03709f

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