Excited-State Geometry Optimization of Small Molecules with Many-Body Green’s Functions Theory

[Image: see text] We present a benchmark study of gas phase geometry optimizations in the excited states of carbon monoxide, acetone, acrolein, and methylenecyclopropene using many-body Green’s functions theory within the GW approximation and the Bethe–Salpeter equation (BSE) employing numerical gra...

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Detalles Bibliográficos
Autores principales: Çaylak, Onur, Baumeier, Björn
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2021
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7876808/
https://www.ncbi.nlm.nih.gov/pubmed/33399447
http://dx.doi.org/10.1021/acs.jctc.0c01099

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7876808/
https://www.ncbi.nlm.nih.gov/pubmed/33399447
http://dx.doi.org/10.1021/acs.jctc.0c01099

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