Singularities of Møller-Plesset energy functions

The Journal of Chemical Physics
Alexey Sergeev, David Z Goodson

Abstract

The convergence behavior of Møller-Plesset (MP) perturbation series is governed by the singularity structure of the energy, with the energy treated as a function of the perturbation parameter. Singularity locations, determined from quadratic approximant analysis of high-order series, are presented for a variety of atoms and small molecules. These results can be used as benchmarks for understanding the convergence of low-order methods such as MP4 and for developing and testing summation methods that model the singularity structure. The positions and types of singularities confirm previous qualitative predictions based on functional analysis of the Schrodinger equation.

References

Feb 1, 1990·Physical Review. a·J D BakerJ D Morgan
Aug 27, 2005·The Journal of Chemical Physics·Alexey V SergeevWesley D Allen

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Citations

Jan 5, 2011·The Journal of Chemical Physics·Joshua T Berryman, Tanja Schilling
Feb 27, 2008·The Journal of Chemical Physics·Steven E WheelerHenry F Schaefer
Oct 24, 2015·The Journal of Chemical Physics·A N Duchko, A D Bykov
Dec 18, 2016·The Journal of Chemical Physics·Janus J EriksenJeppe Olsen
Feb 19, 2021·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Antoine MariePierre-François Loos
Aug 9, 2021·The Journal of Chemical Physics·Hugh G A BurtonPierre-François Loos

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