A comparison of density-functional-theory and coupled-cluster frequency-dependent polarizabilities and hyperpolarizabilities

  • Sałek P
  • Helgaker T
  • Vahtras O
 et al. 
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Abstract

The frequency-dependent polarizabilities and hyperpolarizabilities of {HF,} {CO,} {H{\textless}sub{\textgreater}2{\textless}/sub{\textgreater}O} 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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