The accurate calculation of the static hyperpolarizability of the lithium atom poses a challenge to contemporary electronic structure methods. An extensive investigation of the effects of electron correlation and one-particle basis-set choice is carried out. The dipole polarizability and hyperpolarizability of Li are predicted to be 164.2±{}0.1e²{a}₀²EH^-1 and 2900±{}300e⁴{a}₀⁴EH^-3, respectively, where EH is a hartree. Our best finite-field computation uses a (20s11p9d5f)/[13s10p9d5f] basis set of contracted Gaussians, and the CCSD(T) method, that is, the coupled cluster method in the space of single and double substitutions corrected noniteratively for triple substitutions.
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Kassimi et al. (1994) studied this question.
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