Static Polarizabilities at the Basis Set Limit: A Benchmark of 124 Species

[Image: see text] Benchmarking molecular properties with Gaussian-type orbital (GTO) basis sets can be challenging, because one has to assume that the computed property is at the complete basis set (CBS) limit, without a robust measure of the error. Multiwavelet (MW) bases can be systematically impr...

Descripción completa

Detalles Bibliográficos
Autores principales: Brakestad, Anders, Jensen, Stig Rune, Wind, Peter, D’Alessandro, Marco, Genovese, Luigi, Hopmann, Kathrin Helen, Frediani, Luca
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2020
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7467643/
https://www.ncbi.nlm.nih.gov/pubmed/32544327
http://dx.doi.org/10.1021/acs.jctc.0c00128

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7467643/
https://www.ncbi.nlm.nih.gov/pubmed/32544327
http://dx.doi.org/10.1021/acs.jctc.0c00128

Ejemplares similares