Correlation Energy Estimators based on Møller-Plesset Perturbation Theory

Abstract

Some methods for the convergence acceleration of the Møller-Plesset perturbation series for the correlation energy are discussed. The order-by-order summation is less effective than the Feenberg series. The latter is obtained by renormalizing the unperturbed Hamilton operator by a constant factor that is optimized for the third order energy. In the fifth order case, the Feenberg series can be improved by order-dependent optimization of the parameter. Alternatively, one may use Padé approximants or a further method based on effective characteristic polynomials to accelerate the convergence of the perturbation series. Numerical evidence is presented that, besides the Feenberg-type approaches, suitable Padé approximants, and also the effective second order characteristic polynomial, are excellent tools for correlation energy estimation.

Comments: 21 pages, 87 references, LaTeX2e, elsart.cls, uuencoded compressed tar file created by csh script uufiles. J. Mol. Struct. (THEOCHEM), in press. Postscript and dvi also available via http://www.chemie.uni-regensburg.de/preprint.html and ftp://rchs1.uni-regensburg.de/pub/preprint/TC-QM-96-1