TY - JOUR
T1 - Hyperfine Structure Constants on the Relativistic Coupled Cluster Level with Associated Uncertainties
AU - Haase, Pi A.B.
AU - Eliav, Ephraim
AU - Iliaš, Miroslav
AU - Borschevsky, Anastasia
N1 - Funding Information:
M.I. acknowledges the support of the Slovak Research and Development Agency and the Scientific Grant Agency, APVV-15-0105 and VEGA 1/0562/20, respectively. This research used resources of a High Performance Computing Center of the Matej Bel University in Banska Bystrica using the HPC infrastructure acquired in projects ITMS 26230120002 and 26210120002 (Slovak infrastructure for high performance computing) supported by the Research and Development Operational Programme funded by the ERDF. P.A.B.H. and A.B. acknowledge the Center for Information Technology of the University of Groningen for their support and for providing access to the Peregrine high performance computing cluster. P.A.B.H. thanks L. Visscher, H. J. Aa. Jensen, and M. Repisky for useful discussions.
Publisher Copyright:
© 2020 American Chemical Society.
PY - 2020/4/23
Y1 - 2020/4/23
N2 - Accurate predictions of hyperfine structure (HFS) constants are important in many areas of chemistry and physics, from the determination of nuclear electric and magnetic moments to benchmarking of new theoretical methods. We present a detailed investigation of the performance of the relativistic coupled cluster method for calculating HFS constants within the finite-field scheme. The two selected test systems are 133Cs and 137BaF. Special attention has been paid to construct a theoretical uncertainty estimate based on investigations on basis set, electron correlation and relativistic effects. The largest contribution to the uncertainty estimate comes from higher order correlation contributions. Our conservative uncertainty estimate for the calculated HFS constants is ∼5.5%, while the actual deviation of our results from experimental values is <1% in all cases.
AB - Accurate predictions of hyperfine structure (HFS) constants are important in many areas of chemistry and physics, from the determination of nuclear electric and magnetic moments to benchmarking of new theoretical methods. We present a detailed investigation of the performance of the relativistic coupled cluster method for calculating HFS constants within the finite-field scheme. The two selected test systems are 133Cs and 137BaF. Special attention has been paid to construct a theoretical uncertainty estimate based on investigations on basis set, electron correlation and relativistic effects. The largest contribution to the uncertainty estimate comes from higher order correlation contributions. Our conservative uncertainty estimate for the calculated HFS constants is ∼5.5%, while the actual deviation of our results from experimental values is <1% in all cases.
UR - http://www.scopus.com/inward/record.url?scp=85084025264&partnerID=8YFLogxK
U2 - 10.1021/acs.jpca.0c00877
DO - 10.1021/acs.jpca.0c00877
M3 - Article
C2 - 32202783
AN - SCOPUS:85084025264
SN - 1089-5639
VL - 124
SP - 3157
EP - 3169
JO - Journal of Physical Chemistry A
JF - Journal of Physical Chemistry A
IS - 16
ER -