Static second hyperpolarizability of diffuse electron compound M 2 X (M = Li, na; X = H, F): Ab-initio study of basis set effect and electron correlation
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DOI: 10.1016/j.cplett.2017.08.026
Abstract: Abstract Present investigation reveals that diffuse electron compounds M 2 X predict large (10 6 a.u.) γ av value. The basis set dependence of γ av showed that the quality of basis function rather than… read more here.
Keywords: basis set; diffuse electron; second hyperpolarizability; basis ... See more keywords