Cargando…
Automatic generation of complementary auxiliary basis sets for explicitly correlated methods
Explicitly correlated calculations, aside from the orbital basis set, typically require three auxiliary basis sets: Coulomb‐exchange fitting (JK), resolution of the identity MP2 (RI‐MP2), and complementary auxiliary basis set (CABS). If unavailable for the orbital basis set and chemical elements of...
| Autores principales: | , |
|---|---|
| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
John Wiley & Sons, Inc.
2022
|
| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9544771/ https://www.ncbi.nlm.nih.gov/pubmed/35852227 http://dx.doi.org/10.1002/jcc.26970 |