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Double hybrid DFT calculations with Slater type orbitals
On a comprehensive database with 1,644 datapoints, covering several aspects of main‐group as well as of transition metal chemistry, we assess the performance of 60 density functional approximations (DFA), among them 36 double hybrids (DH). All calculations are performed using a Slater type orbital (...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
John Wiley & Sons, Inc.
2020
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7317772/ https://www.ncbi.nlm.nih.gov/pubmed/32297682 http://dx.doi.org/10.1002/jcc.26209 |