Detailed Pair Natural Orbital-Based Coupled Cluster Studies of Spin Crossover Energetics

[Image: see text] In this work, a detailed study of spin-state splittings in three spin crossover model compounds with DLPNO-CCSD(T) is presented. The performance in comparison to canonical CCSD(T) is assessed in detail. It was found that spin-state splittings with chemical accuracy, compared to the...

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Vydáno v:J Chem Theory Comput
Hlavní autoři: Flöser, Benedikt M., Guo, Yang, Riplinger, Christoph, Tuczek, Felix, Neese, Frank
Médium: Artigo
Jazyk:Inglês
Vydáno: American Chemical Society 2020
On-line přístup:https://ncbi.nlm.nih.gov/pmc/articles/PMC7310951/
https://ncbi.nlm.nih.gov/pubmed/32196337
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.9b01109
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