Optimization of the r(2)SCAN-3c Composite Electronic-Structure Method for Use with Slater-Type Orbital Basis Sets

[Image: see text] The “Swiss army knife” composite density functional electronic-structure method r(2)SCAN-3c (J. Chem. Phys.2021, 154, 064103) is extended and optimized for the use with Slater-type orbital basis sets. The meta generalized-gradient approximation (meta-GGA) functional r(2)SCAN by Fur...

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Detalles Bibliográficos
Autores principales: Gasevic, Thomas, Stückrath, Julius B., Grimme, Stefan, Bursch, Markus
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2022
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9255700/
https://www.ncbi.nlm.nih.gov/pubmed/35654439
http://dx.doi.org/10.1021/acs.jpca.2c02951

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9255700/
https://www.ncbi.nlm.nih.gov/pubmed/35654439
http://dx.doi.org/10.1021/acs.jpca.2c02951

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