Sac. Mcdowell et al., MOLECULAR POLARIZABILITIES - A COMPARISON OF DENSITY-FUNCTIONAL THEORY WITH STANDARD AB-INITIO METHODS, Chemical physics letters, 235(1-2), 1995, pp. 1-4
Molecular polarisabilities calculated with density functional theory u
sing both the local density approximation and a gradient corrected fun
ctional are contrasted with results obtained using standard ab initio
methods. The ab initio methods used are SCF, second-order and fourth-o
rder Moller-Plesset perturbation theory and coupled-cluster methods us
ing Brueckner orbitals. The best agreement with experimental data come
s from the coupled-cluster calculations. SCF values are systematically
too low, and DFT results are too high.