Theoretica chimica acta

, Volume 68, Issue 6, pp 431–444 | Cite as

Polarized basis sets and the calculation of infrared intensities from nuclear electric shielding tensors

  • Krzysztof Wolinski
  • Björn O. Roos
  • Andrzej J. Sadlej


The idea of the basis set polarization which follows from the known dependence of basis set functions on the perturbation strength is applied to the calculation of the dipole moment derivatives with respect to nuclear displacements. The differentiation of the dipole moment function is replaced by the straightforward evaluation of derivatives of the intramolecular electric field with respect to the external electric field strength. The method and its efficiency are illustrated by a series of calculations of the dipole moment derivatives for the water molecule. Already a polarized basis set of 26 CGTO's derived from the minimal CGTO basis set provides fairly reasonable results.

Key words

Basis sets Perturbation-dependent basis sets Polarized basis sets Hellmann-Feynman theorem Infrared intensities Molecular properties H2


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Copyright information

© Springer-Verlag 1985

Authors and Affiliations

  • Krzysztof Wolinski
    • 1
  • Björn O. Roos
    • 1
  • Andrzej J. Sadlej
    • 1
  1. 1.Theoretical Chemistry, Chemical CenterUniversity of LundLundSweden

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