Small Atomic Orbital Basis Set First‐Principles Quantum Chemical Methods for Large Molecular and Periodic Systems: A Critical Analysis of Error Sources

In quantum chemical computations the combination of Hartree–Fock or a density functional theory (DFT) approximation with relatively small atomic orbital basis sets of double‐zeta quality is still widely used, for example, in the popular B3LYP/6‐31G* approach. In this Review, we critically analyze th...

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Detalles Bibliográficos
Autores principales: Sure, Rebecca, Brandenburg, Jan Gerit, Grimme, Stefan
Formato: Online Artículo Texto
Lenguaje:English
Publicado: John Wiley and Sons Inc. 2015
Materias:
Reviews
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4906470/
https://www.ncbi.nlm.nih.gov/pubmed/27308221
http://dx.doi.org/10.1002/open.201500192

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4906470/
https://www.ncbi.nlm.nih.gov/pubmed/27308221
http://dx.doi.org/10.1002/open.201500192

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