TY - JOUR
T1 - Benchmarking of the Fock-space coupled-cluster method and uncertainty estimation
T2 - Magnetic hyperfine interaction in the excited state of BaF
AU - NL-eEDM Collaboration
AU - Denis, Malika
AU - Haase, Pi A. B.
AU - Mooij, Maarten C.
AU - Chamorro, Yuly
AU - Aggarwal, Parul
AU - Bethlem, Hendrick L.
AU - Boeschoten, Alexander
AU - Borschevsky, Anastasia
AU - Esajas, Kevin
AU - Hao, Yongliang
AU - Hoekstra, Steven
AU - Van Hofslot, Joost W .F.
AU - Marshall, Virginia R.
AU - Meijknecht, Thomas B.
AU - Timmermans, Rob G. E.
AU - Touwen, Anno
AU - Ubachs, Wim
AU - Willmann, Lorenz
AU - Yin, Yanning
N1 - 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.
PY - 2022/5
Y1 - 2022/5
N2 - 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.
AB - 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.
UR - https://www.scopus.com/pages/publications/85131322603
U2 - 10.1103/PhysRevA.105.052811
DO - 10.1103/PhysRevA.105.052811
M3 - Article
AN - SCOPUS:85131322603
SN - 2469-9926
VL - 105
JO - Physical Review A
JF - Physical Review A
IS - 5
M1 - 052811
ER -