Chemical Physics Letters, Vol.330, No.1-2, 146-151, 2000
Full-CI calculation of imaginary frequency-dependent dipole polarizabilities of ground state LiH and the C-6 dispersion coefficients of LiH-LiH
Full-CI calculations of frequency-dependent dipole polarizabilities of ground state LiH have been performed in the imaginary frequency range 0-20 a.u. using an extended set of 109 Gaussian type orbitals (GTOs). A 32-points Gauss-Legendre quadrature of the Casimir-Polder formula over imaginary frequencies allows calculation of the dipole dispersion constants for the LiH-LiH homodimer, from which isotropic C-6 and anisotropy gamma (6) dispersion coefficients are derived for the first time.