Convergence of multipole expanded intermolecular interaction energies for Gaussian-type-function and Slater-type-function basis sets |
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Authors: | Georg Jansen |
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Affiliation: | Institut für Theoretische Chemie, Heinrich-Heine-Universit?t Düsseldorf, Universit?tsstra?e 1 40225 Düsseldorf, Germany e-mail: georg@theochem.uni-duesseldorf.de, DE
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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. Received: 29 September 1999 / Accepted: 22 May 2000 / Published online: 18 August 2000 |
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Keywords: | : Polarization series – Gaussian-type and Slater-type functions – Elementary charge distributions – Overlap multipole moments |
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