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Large-Scale Benchmarking of Multireference Vertical-Excitation Calculations via Automated Active-Space Selection

[Image: see text] We have calculated state-averaged complete-active-space self-consistent-field (SA-CASSCF), multiconfiguration pair-density functional theory (MC-PDFT), hybrid MC-PDFT (HMC-PDFT), and n-electron valence state second-order perturbation theory (NEVPT2) excitation energies with the app...

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Detalles Bibliográficos
Autores principales:	King, Daniel S., Hermes, Matthew R., Truhlar, Donald G., Gagliardi, Laura
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2022
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9558375/ https://www.ncbi.nlm.nih.gov/pubmed/36112354 http://dx.doi.org/10.1021/acs.jctc.2c00630

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