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Benchmarking electronic structure calculations on the bare UO2(2+) ion: how different are single and multireference electron correlation methods?
Réal F, Gomes AS, Visscher L, Vallet V, Eliav E. Réal F, et al. Among authors: vallet v. J Phys Chem A. 2009 Nov 12;113(45):12504-11. doi: 10.1021/jp903758c. J Phys Chem A. 2009. PMID: 19888775
In a recent investigation by some of us on the spectrum of the uranyl (UO22+) ion [Ral, F.; Vallet, V.; Marian, C.; Wahlgren, U. J. Chem. Phys. 2007, 126, 214302], a sizable difference between CASPT2 and linear response coupled cluster (LRCC) was observed both with …
In a recent investigation by some of us on the spectrum of the uranyl (UO22+) ion [Ral, F.; Vallet, V.; Marian, C.; Wahlgren, …
149 results