Laddar...
Doubly hybrid density functional for accurate descriptions of nonbond interactions, thermochemistry, and thermochemical kinetics
We develop and validate a density functional, XYG3, based on the adiabatic connection formalism and the Görling–Levy coupling-constant perturbation expansion to the second order (PT2). XYG3 is a doubly hybrid functional, containing 3 mixing parameters. It has a nonlocal orbital-dependent component i...
Sparad:
| Huvudupphovsmän: | , , |
|---|---|
| Materialtyp: | Artigo |
| Språk: | Inglês |
| Publicerad: |
National Academy of Sciences
2009
|
| Ämnen: | |
| Länkar: | https://ncbi.nlm.nih.gov/pmc/articles/PMC2664054/ https://ncbi.nlm.nih.gov/pubmed/19276116 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1073/pnas.0901093106 |
| Taggar: |
Lägg till en tagg
Inga taggar, Lägg till första taggen!
|