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Assessing the Accuracy of Simplified Coupled Cluster Methods for Electronic Excited States in F0 Actinide Compounds

submitted on 01.07.2019, 09:13 and posted on 02.07.2019, 14:28 by Artur Nowak, Paweł Tecmer, Katharina Boguslawski

We present a benchmark study of the performance of various recently presented EOM-pCCD-based methods to model ground and excited state properties of a set of f0 actinide species that feature different types of electronic excitations, like local excitations or charge transfer. Our data suggests that the recently developed EOM-pCCD-LCCSD method outperforms conventional approaches like EOM-CCSD reducing the standard error by a factor of 2 (to 0.25 eV). Thus, EOM-pCCD-LCCSD can be considered as an alternative to model excited states in challenging systems, especially those who feature a double electron transfer for which EOM-CCSD typically fails.


SONATA BIS, National Science Centre, Poland (no.~2015/18/E/ST4/00584)

POLONEZ , financed by Marie-Skłodowska--Curie COFUND. This project has received funding from the European Union's Horizon 2020 research and innovation programme under the Marie Skłodowska--Curie grant agreement No 665778.

Marie-Skłodowska-Curie Individual Fellowship project no.~702635--PCCDX

Scholarship from the Ministry of Science and Higher Education for outstanding young scientist

Ministry of Science and Higher Education

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Wroclaw Centre for Networking and Supercomputing (, grant nos. 411 and 412.


Email Address of Submitting Author


Nicolaus Copernicus University in Toruń



ORCID For Submitting Author


Declaration of Conflict of Interest

not applicable