Cargando…
Double Excitation Energies from Quantum Monte Carlo Using State-Specific Energy Optimization
[Image: see text] We show that recently developed quantum Monte Carlo methods, which provide accurate vertical transition energies for single excitations, also successfully treat double excitations. We study the double excitations in medium-sized molecules, some of which are challenging for high-lev...
| Autores principales: | , , , , |
|---|---|
| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2022
|
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9648196/ https://www.ncbi.nlm.nih.gov/pubmed/36314602 http://dx.doi.org/10.1021/acs.jctc.2c00769 |