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  • Salek, Pawel, et al. (author)
  • A comparison of density-functional-theory and coupled-cluster frequency-dependent polarizabilities and hyperpolarizabilities
  • 2005
  • In: Molecular Physics. - : Informa UK Limited. - 0026-8976 .- 1362-3028. ; 103:2-3, s. 439-450
  • Journal article (peer-reviewed)abstract
    • 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.
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Type of publication
journal article (1)
Type of content
peer-reviewed (1)
Author/Editor
Ågren, Hans (1)
Vahtras, Olav (1)
Salek, Pawel (1)
Gauss, J (1)
Helgaker, T (1)
Jonsson, D (1)
University
Royal Institute of Technology (1)
Language
English (1)
Year
2005 (1)

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