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• W2968834564 endingPage "19053" @default.
• W2968834564 startingPage "19039" @default.
• W2968834564 abstract "We scrutinize the performance of different variants of equation of motion coupled cluster (EOM-CC) methods to predict electronic excitation energies and excited state potential energy surfaces in closed-shell actinide species. We focus our analysis on various recently presented pair coupled cluster doubles (pCCD) models [J.~Chem.~Phys., 23, 234105 (2016) and J.~Chem.~Theory~Comput. 15, 18--24 (2019)] and compare their performance to the conventional EOM-CCSD approach and to the completely renormalized EOM-CCSD with perturbative triples ansatz. Since the single-reference pCCD model allows us to efficiently describe static/nondynamic electron correlation, while dynamical electron correlation is accounted for textit{a posteriori}, the investigated pCCD-based methods represent a good compromise between accuracy and computational cost. Such a feature is particularly advantageous when modelling electronic structures of actinide-containing compounds with stretched bonds. Our work demonstrates that EOM-pCCD-based methods reliably predict electronic spectra of small actinide building blocks containing thorium, uranium, and protactinium atoms. Specifically, the standard errors in adiabatic and vertical excitation energies obtained by the conventional EOM-CCSD approach are reduced by a factor of 2 when employing the EOM-pCCD-LCCSD variant resulting in a mean error of 0.05 eV and a standard deviation of 0.25 eV." @default.
• W2968834564 created "2019-08-22" @default.
• W2968834564 creator A5037649922 @default.
• W2968834564 creator A5080426164 @default.
• W2968834564 creator A5083092622 @default.
• W2968834564 date "2019-01-01" @default.
• W2968834564 modified "2023-10-18" @default.
• W2968834564 title "Assessing the accuracy of simplified coupled cluster methods for electronic excited states in f0 actinide compounds" @default.
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