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...

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Detalles Bibliográficos
Autores principales: Abou Taka, Ali, Corzo, Hector H., Pribram−Jones, Aurora, Hratchian, Hrant P.
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

Internet

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

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