Large scale Cl calculations of frequency-dependent dipole polarizabilities (FDPs) of ground state BH at the experimental distance of R = 2.329a(0) have been performed using two sets of contracted GTO functions involving up to 316 x 10(6) 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. (c) 2007 Elsevier B.V. All rights reserved.
CI calculations of long-range C6 dispersion coefficients for BH-BH
FIGARI, GIUSEPPE;RUI, MARINA;COSTA, CAMILLA;MAGNASCO, VALERIO
2008-01-01
Abstract
Large scale Cl calculations of frequency-dependent dipole polarizabilities (FDPs) of ground state BH at the experimental distance of R = 2.329a(0) have been performed using two sets of contracted GTO functions involving up to 316 x 10(6) 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. (c) 2007 Elsevier B.V. All rights reserved.
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