Convergence of multipole expanded intermolecular interaction energies for Gaussian-type-function and Slater-type-function basis sets

Authors
Citation
G. Jansen, Convergence of multipole expanded intermolecular interaction energies for Gaussian-type-function and Slater-type-function basis sets, THEOR CH AC, 104(6), 2000, pp. 499-506
Citations number
28
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
THEORETICAL CHEMISTRY ACCOUNTS
ISSN journal
1432881X → ACNP
Volume
104
Issue
6
Year of publication
2000
Pages
499 - 506
Database
ISI
SICI code
1432-881X(200009)104:6<499:COMEII>2.0.ZU;2-1
Abstract
It is shown that the multipole expansion of each order of the polarization series converges for large enough intermolecular distances when finite basi s sets of Gaussian or Slater-type functions are used to approximate molecul ar response properties. Convergence of the multipole expansion for each ord er of the polarization series does not imply convergence of the polarizatio n series itself. A corresponding convergence condition is extracted from th e general perturbation theory in a finite-dimensional space and is applied to the H + H+ problem.