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
G.L. Bendazzoli, A. Monari, G. Figari, M. Rui, C. Costa, V. Magnasco (2008). CI calculations of long-range C6 dispersion coefficients for BH-BH. CHEMICAL PHYSICS LETTERS, 450, 396-399 [10.1016/j.cplett.2007.11.015].
CI calculations of long-range C6 dispersion coefficients for BH-BH
BENDAZZOLI, GIAN LUIGI;MONARI, ANTONIO;
2008
Abstract
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 approachI documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
