A theoretical study of hyperfine coupling constants

Perera, S. Ajith; Watts, John D.; Bartlett, Rodney J.
January 1994
Journal of Chemical Physics;1/15/1994, Vol. 100 Issue 2, p1425
Academic Journal
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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