Pade approximants and many-body perturbation theory: an application to the CH+ion
- 28 May 1979
- journal article
- Published by IOP Publishing in Journal of Physics B: Atomic and Molecular Physics
- Vol. 12 (10) , 1623-1631
- https://doi.org/10.1088/0022-3700/12/10/008
Abstract
Pade approximants to the diagrammatic many-body perturbation expansion for electron correlation energies in molecules are discussed. The numerical convergence properties of the perturbation expansion and the Pade approximants which can be formed from it are compared. Calculations of the ground-state potential energy curve for the CH+ ion are reported. Systems, such as CH+, which contain low-lying excited states, can be handled by forming (2/1) Pade approximants from third-order calculations using 'shifted' denominators.Keywords
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