Haase, Pi A. B.

Hyperfine structure constants on the relativistic coupled cluster level with associated uncertainties / Pi A. B. Haase, Ephraim Eliav ... [et al.]. -- 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.

In The Journal of Physical Chemistry A. -- Washington : The American Chemical Society, 2020. -- ISSN 1089-5639. -- ISSN 1520-5215. -- Vol. 124, no. 16 (2020), pp. 3157-3169