The frequency-dependent polarizabilities and hyperpolarizabilities of HF, CO, H2O and para-nitroaniline calculated by density-functional theory are compared with accurate coupled-cluster results. Whereas the local-density approximation and the generalized gradient approximation (BLYP) perform very similarly and overestimate polarizabilities and, in particular, the hyperpolarizabilities, hybrid density-functional theory (B3LYP) performs better and produces results similar to those obtained by coupled-cluster singles-and-doubles theory. Comparisons are also made for singlet excitation energies, calculated using linear response theory. © 2005 Taylor & Francis Group Ltd.
CITATION STYLE
Sałek, P., Helgaker, T., Vahtras, O., Ågren, H., Jonsson, D., & Gauss, J. (2005). A comparison of density-functional-theory and coupled-cluster frequency-dependent polarizabilities and hyperpolarizabilities. Molecular Physics, 103(2–3), 439–450. https://doi.org/10.1080/00268970412331319254
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