Isotropic hyperfine coupling constants of first-row atoms from B–F and the BH2 radical are calculated analytically from the coupled-cluster (CC) relaxed density with a variety of extended basis sets. We employ both restricted and unrestricted Hartree–Fock reference functions, with the CC singles and doubles (CCSD), CCSD with noniterative triples [CCSD+T(CCSD) and CCSD(T)] methods. The latter provide excellent agreement with experiment. We also consider the role of orbital relaxation and atomic basis functions in accurate predictions.
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Perera et al. (1994) studied this question.
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