Excited States with Selected Configuration Interaction-Quantum Monte Carlo: Chemically Accurate Excitation Energies and Geometries

[Image: see text] We employ quantum Monte Carlo to obtain chemically accurate vertical and adiabatic excitation energies, and equilibrium excited-state structures for the small, yet challenging, formaldehyde and thioformaldehyde molecules. A key ingredient is a robust protocol to obtain balanced gro...

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Detalles Bibliográficos
Autores principales: Dash, Monika, Feldt, Jonas, Moroni, Saverio, Scemama, Anthony, Filippi, Claudia
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2019
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6740157/
https://www.ncbi.nlm.nih.gov/pubmed/31348645
http://dx.doi.org/10.1021/acs.jctc.9b00476

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6740157/
https://www.ncbi.nlm.nih.gov/pubmed/31348645
http://dx.doi.org/10.1021/acs.jctc.9b00476

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