Accurate Prediction of Vertical Ionization Potentials and Electron Affinities from Spin-Component Scaled CC2 and ADC(2) Models

[Image: see text] The CC2 and ADC(2) wave function models and their spin-component scaled modifications are adopted for predicting vertical ionization potentials (VIPs) and electron affinities (VEAs). The ionic solutions are obtained as electronic excitations in the continuum orbital formalism, maki...

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Detalles Bibliográficos
Autores principales: Shaalan Alag, Ahmed, Jelenfi, Dávid P., Tajti, Attila, Szalay, Péter G.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2022
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9890482/
https://www.ncbi.nlm.nih.gov/pubmed/36269873
http://dx.doi.org/10.1021/acs.jctc.2c00624

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9890482/
https://www.ncbi.nlm.nih.gov/pubmed/36269873
http://dx.doi.org/10.1021/acs.jctc.2c00624

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