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We scrutinize the performance of different variants of equation of motioncoupled cluster (EOM-CC) methods to predict electronic excitation energies andexcited state potential energy surfaces in closed-shell actinide species. Wefocus 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-CCSDapproach and to the completely renormalized EOM-CCSD with perturbative triplesansatz. Since the single-reference pCCD model allows us to efficiently describestatic/nondynamic electron correlation, while dynamical electron correlation isaccounted for \textit{a posteriori}, the investigated pCCD-based methodsrepresent a good compromise between accuracy and computational cost. Such afeature is particularly advantageous when modelling electronic structures ofactinide-containing compounds with stretched bonds. Our work demonstrates thatEOM-pCCD-based methods reliably predict electronic spectra of small actinidebuilding blocks containing thorium, uranium, and protactinium atoms.Specifically, the standard errors in adiabatic and vertical excitation energiesobtained by the conventional EOM-CCSD approach are reduced by a factor of 2when employing the EOM-pCCD-LCCSD variant resulting in a mean error of 0.05 eVand a standard deviation of 0.25 eV.

Assessing the accuracy of simplified Coupled Cluster methods for electronic excited states in f0 actinide compounds