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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...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2021
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| 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 |