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

preprint
submitted on 01.07.2019 and posted on 02.07.2019 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.

Funding

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 (http://wcss.pl), grant nos. 411 and 412.

History

Email Address of Submitting Author

ptecmer@fizyka.umk.pl

Institution

Nicolaus Copernicus University in Toruń

Country

Poland

ORCID For Submitting Author

0000-0001-6347-878X

Declaration of Conflict of Interest

not applicable

Exports