A Density Matrix Renormalization Group Study of the Low‐Lying Excited States of a Molybdenum Carbonyl‐Nitrosyl Complex

A density matrix renormalization group‐self consistent field (DMRG‐SCF) study has been carried out to calculate the low‐lying excited states of CpMo(CO)(2)NO, a molybdenum complex containing NO and CO ligands. In order to automatically select an appropriate active space, a novel procedure employing...

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Detalles Bibliográficos
Autores principales: Freitag, Leon, Lindenbauer, Leopold, Oppel, Markus, González, Leticia
Formato: Online Artículo Texto
Lenguaje:English
Publicado: John Wiley and Sons Inc. 2021
Materias:
Articles
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9292996/
https://www.ncbi.nlm.nih.gov/pubmed/34495578
http://dx.doi.org/10.1002/cphc.202100549

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9292996/
https://www.ncbi.nlm.nih.gov/pubmed/34495578
http://dx.doi.org/10.1002/cphc.202100549

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