Cargando…
Assessment of Density Functional Methods for Obtaining Geometries at Conical Intersections in Organic Molecules
[Image: see text] A number of commonly available density functionals have been tested for their ability to describe the energetics and the geometry at conical intersections in connection with the spin-restricted ensemble referenced Kohn–Sham (REKS) method. The minimum energy conical intersections ha...
| Autor principal: | |
|---|---|
| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2013
|
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3794441/ https://www.ncbi.nlm.nih.gov/pubmed/24124402 http://dx.doi.org/10.1021/ct400598b |