Benchmarking of the Fock-space coupled-cluster method and uncertainty estimation: Magnetic hyperfine interaction in the excited state of BaF

NL-eEDM Collaboration

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Abstract

We present an investigation of the performance of the relativistic multireference Fock-space coupled-cluster (FSCC) method for predicting molecular hyperfine structure (HFS) constants, including a thorough computational study to estimate the associated uncertainties. In particular, we considered the F19 HFS constant in the ground and excited states of BaF. The ab initio values were compared to the recent experimental results, and good overall agreement within the theoretical uncertainties was found. This work demonstrates the predictive power of the FSCC method and the reliability of the established uncertainty estimates, which can be crucial in cases where the calculated property cannot be directly compared to experiment.

Original languageEnglish
Article number052811
Pages (from-to)1-10
Number of pages10
JournalPhysical Review A
Volume105
Issue number5
Early online date31 May 2022
DOIs
Publication statusPublished - May 2022

Bibliographical note

Funding Information:
We would like to thank the Center for Information Technology of the University of Groningen for their support and for providing access to the Peregrine high performance computing cluster. This publication is part of the project “High Sector Fock space coupled cluster method: benchmark accuracy across the periodic table” with Project No. VI.Vidi.192.088 of the research programme Vidi which is financed by the Dutch Research Council (NWO). The NL- consortium receives program funding (EEDM-166) from the Netherlands Organisation for Scientific Research (NWO). The data that support the findings of this study are available from the corresponding author upon reasonable request.

Publisher Copyright:
© 2022 American Physical Society.

Funding

We would like to thank the Center for Information Technology of the University of Groningen for their support and for providing access to the Peregrine high performance computing cluster. This publication is part of the project “High Sector Fock space coupled cluster method: benchmark accuracy across the periodic table” with Project No. VI.Vidi.192.088 of the research programme Vidi which is financed by the Dutch Research Council (NWO). The NL- consortium receives program funding (EEDM-166) from the Netherlands Organisation for Scientific Research (NWO). The data that support the findings of this study are available from the corresponding author upon reasonable request.

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