Basis-set extrapolation of the correlation energy
10.1063/1.1319644
Crossref journal-article
AIP Publishing
The Journal of Chemical Physics (317)
Abstract

A simple theoretically motivated model to extrapolate the correlation energy based on correlation-consistent polarized X-tuple basis sets is suggested. It has the form EXcor=E∞cor[1+A3 X−3(1+A4 X−1)], where EXcor is the energy for the X-tuple basis set, E∞cor and A3 are parameters to be determined from a set (Xmin−Xmax) of correlation consistent basis sets at a given level of theory, and A4 is a function of A3. Even for the simple (2,3) extrapolation scheme, the method is shown to yield energies for 33 test data sets that are more accurate than those obtained from pure correlation consistent sextuple-zeta basis sets at a much lower computational cost. Other extrapolation schemes have also been investigated, including a simple one-parameter rule EXcor=E∞cor(1–2.4X−3).

Bibliography

Varandas, A. J. C. (2000). Basis-set extrapolation of the correlation energy. The Journal of Chemical Physics, 113(20), 8880–8887.

Authors 1
  1. A. J. C. Varandas (first)
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Dates
Type When
Created 23 years, 1 month ago (July 26, 2002, 9:59 a.m.)
Deposited 1 year, 6 months ago (Feb. 5, 2024, 9:13 p.m.)
Indexed 4 weeks ago (July 30, 2025, 10:22 a.m.)
Issued 24 years, 9 months ago (Nov. 22, 2000)
Published 24 years, 9 months ago (Nov. 22, 2000)
Published Print 24 years, 9 months ago (Nov. 22, 2000)
Funders 0

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@article{Varandas_2000, title={Basis-set extrapolation of the correlation energy}, volume={113}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.1319644}, DOI={10.1063/1.1319644}, number={20}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Varandas, A. J. C.}, year={2000}, month=nov, pages={8880–8887} }