The size-extensitivity of correlation energy estimators based on effective characteristic polynomials
Abstract
Estimators for the correlation energy can be computed as roots of effective characteristic polynomials of degree . The coefficients of these polynomials are derived from the terms of the perturbation series of the energy. From a fourth-order M{\o}ller-Plesset (MP4) calculation one can calculate with negligible effort a size-extensive estimator that is in many cases much closer to the full CI correlation energy of the ground state than the MP4 value. [H.H.H. Homeier, J. Mol. Struct. (Theochem) 366, 161 (1996)] Here, we prove that the estimators for are size-extensive if they are calculated from the MP series.
Cite
@article{arxiv.physics/9704004,
title = {The size-extensitivity of correlation energy estimators based on effective characteristic polynomials},
author = {Herbert H. H. Homeier},
journal= {arXiv preprint arXiv:physics/9704004},
year = {2011}
}
Comments
6 pages, 10 references, LaTeX2e, elsart.cls, J. Mol. Struct. (THEOCHEM), in press. Paper 27 at the 3$^{rd}$ Electronic Computational Chemistry Conference, 1996. Postscript and dvi also available via http://www.chemie.uni-regensburg.de/preprint.html