The calculation of the static first and second susceptibilities of crystalline urea: A comparison of Hartree-Fock and density functional theory results obtained with the periodic coupled perturbed Hartree-Fock/Kohn-Sham scheme.

@article{Ferrero2009TheCO,
  title={The calculation of the static first and second susceptibilities of crystalline urea: A comparison of Hartree-Fock and density functional theory results obtained with the periodic coupled perturbed Hartree-Fock/Kohn-Sham scheme.},
  author={Mauro Ferrero and Bartolomeo Civalleri and Michel R{\'e}rat and Roberto Orlando and Roberto Dovesi},
  journal={The Journal of chemical physics},
  year={2009},
  volume={131 21},
  pages={214704}
}
The static polarizability alpha and first hyperpolarizability beta tensors of crystalline urea and the corresponding first-(chi((1))) and second-(chi((2))) susceptibilities are calculated and compared to the same quantities obtained for the molecule by using the same code (a development version of CRYSTAL), basis set, and level of theory. In order to separate geometrical and solid state effects, two geometries are considered for the molecule in its planar conformation: (i) as cut out from the… CONTINUE READING

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