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...

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Detalles Bibliográficos
Autores principales: Shepard, Stuart, Panadés-Barrueta, Ramón L., Moroni, Saverio, Scemama, Anthony, Filippi, Claudia
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

Internet

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

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