title: Effect of partitioning on the convergence properties of the Rayleigh-Schrödinger perturbation series.
abstract: Convergence features of the Rayleigh-Schrödinger perturbation theory (PT) strongly depend on the partitioning applied. We investigate the large order behavior of the Møller-Plesset and Epstein Nesbet partitionings in comparison with a less known partitioning obtained by level shift parameters minimizing the norm of operator Q^W^, with W^ being the perturbation operator while Q standing for the reduced resolvent of the zero order Hamiltonian H^0. Numerical results, presented for molecular systems for the first time, indicate that it is possible to find level shift parameters in this way which convert divergent perturbation expansions to convergent ones in some cases. Besides numerical calculations of high-order PT terms, convergence radii of the corresponding perturbation expansions are also estimated using quadratic Padé approximants.
authors.affiliation: Laboratory of Theoretical Chemistry, Faculty of Science, Institute of Chemistry, Eötvös University, H-1518 Budapest 112, P.O. Box. 32, Hungary.
authors.forename: Zsuzsanna É
authors.initials: ZÉ
authors.lastname: Mihálka
authors.affiliation: Laboratory of Theoretical Chemistry, Faculty of Science, Institute of Chemistry, Eötvös University, H-1518 Budapest 112, P.O. Box. 32, Hungary.
authors.forename: Ágnes
authors.identifier: 0000000173762637
authors.initials: Á
authors.lastname: Szabados
authors.affiliation: Laboratory of Theoretical Chemistry, Faculty of Science, Institute of Chemistry, Eötvös University, H-1518 Budapest 112, P.O. Box. 32, Hungary.
authors.forename: Péter R
authors.identifier: 0000000257141846
authors.initials: PR
authors.lastname: Surján