Abstract.
It is shown that the multipole expansion of each order of the polarization series converges for large enough intermolecular distances when finite basis sets of Gaussian or Slater-type functions are used to approximate molecular response properties. Convergence of the multipole expansion for each order of the polarization series does not imply convergence of the polarization series itself. A corresponding convergence condition is extracted from the general perturbation theory in a finite-dimensional space and is applied to the H + H+ problem.
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Received: 29 September 1999 / Accepted: 22 May 2000 / Published online: 18 August 2000
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Jansen, G. Convergence of multipole expanded intermolecular interaction energies for Gaussian-type-function and Slater-type-function basis sets. Theor Chem Acc 104, 499–506 (2000). https://doi.org/10.1007/s002140000178
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DOI: https://doi.org/10.1007/s002140000178