Correlation Energy Estimators based on M{\o}ller-Plesset Perturbation Theory
Abstract
Some methods for the convergence acceleration of the M{\o}ller-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 Pad{\'e} 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 Pad{\'e} approximants, and also the effective second order characteristic polynomial, are excellent tools for correlation energy estimation.
Keywords
Cite
@article{arxiv.chem-ph/9603001,
title = {Correlation Energy Estimators based on M{\o}ller-Plesset Perturbation Theory},
author = {Herbert H. H. Homeier},
journal= {arXiv preprint arXiv:chem-ph/9603001},
year = {2011}
}
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