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• W2059408086 abstract "We have performed finite-field calculations of the dipole polarizabilities and hyperpolarizabilities of some first-row compounds in the local spin-density approximation (LDA) at the basis-set limit using the numerical density-functional code NUMOL. We show that the calculations of Guan et al. [J. Chem. Phys. 1993, 98, 4753] on dipole moments and polarizabilities are well converged with their high-quality double-zeta basis set which includes field-induced polarization functions. However, hyperpolarizabilities are not similarly well converged. We provide reference values for first hyperpolarizabilities and estimated LDA values of some second hyperpolarizabilities." @default.
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• W2059408086 date "1996-01-01" @default.
• W2059408086 modified "2023-10-17" @default.
• W2059408086 title "Local Density-Functional Polarizabilities and Hyperpolarizabilities at the Basis-Set Limit" @default.
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• W2059408086 doi "https://doi.org/10.1021/jp9605966" @default.
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