Some problems with the accuracy in ab initio calculations of the static dipole polarizability components: Example of the OH-ion

  • Weck G
  • Milet A
  • Moszynski R
 et al. 
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The accuracy reachable in the finite-field ab initio calculations of the static polarizability components was analysed on the example of the hydroxide ion. Calculations were performed with the second-order Møller-Plesset theory, and the coupled-cluster method restricted to single, double, and approximate triple excitations. The choice of the control parameters, such as the energy convergence threshold and the associated field strength, were carefully examined. For several combinations of these parameters, we attempted to estimate the error introduced by the finite-field calculations of the polarizability components. The results obtained from parabolic and quartic polynomials fits were analysed and compared. Two levels of accuracy were considered: the best one, and a lower one which is able to give acceptable values. © 2002 Elsevier Science B.V. All rights reserved.

Author-supplied keywords

  • Ab initio calculations
  • Finite-field method
  • Hydroxide ion
  • Static dipole polarizability

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