Cargando…
Good Vibrations: Calculating Excited-State Frequencies Using Ground-State Self-Consistent Field Models
[Image: see text] The use of Δ-self-consistent field (SCF) approaches for studying excited electronic states has received a renewed interest in recent years. In this work, the use of this scheme for calculating excited-state vibrational frequencies is examined. Results from Δ-SCF calculations for a...
| Autores principales: | , , , |
|---|---|
| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2022
|
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9753584/ https://www.ncbi.nlm.nih.gov/pubmed/36445860 http://dx.doi.org/10.1021/acs.jctc.2c00672 |