Journal of Chemical Physics, Vol.100, No.2, 1425-1434, 1994
A Theoretical-Study of Hyperfine Coupling-Constants
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.
Keywords:BODY PERTURBATION-THEORY;ANALYTIC ENERGY GRADIENTS;GAUSSIAN BASIS FUNCTIONS;ATOMIC BASIS SETS;FIRST-ROW ATOMS;MANY-BODY;MOLECULAR CALCULATIONS;SPIN POLARIZATION;CLUSTER SINGLES;WAVE-FUNCTIONS