CI calculations of long-range C6 dispersion coefficients for BH–BH

Large scale CI calculations of frequency-dependent dipole polarizabilities (FDPs) of ground state BH at the experimental distance of R = 2.329a0 have been performed using two sets of contracted GTO functions involving up to 316 × 106 symmetry-adapted Slater determinants, comparing recently developed interpolation and variational techniques. Final calculation of BH–BH dispersion coefficients was done using the larger basis set of 268 AOs in the frozen-core FCI approximation and the lower bounds resulting from the variational approach.