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Okoshi M, Atsumi T, Nakai H. Revisiting the extrapolation of correlation energies to complete basis set limit. J Comput Chem. 2015;36(14):1075-82doi: 10.1002/jcc.23896.
Okoshi, M., Atsumi, T., & Nakai, H. (2015). Revisiting the extrapolation of correlation energies to complete basis set limit. Journal of computational chemistry, 36(14), 1075-82. https://doi.org/10.1002/jcc.23896
Okoshi, Masaki, et al. "Revisiting the extrapolation of correlation energies to complete basis set limit." Journal of computational chemistry vol. 36,14 (2015): 1075-82. doi: https://doi.org/10.1002/jcc.23896
Okoshi M, Atsumi T, Nakai H. Revisiting the extrapolation of correlation energies to complete basis set limit. J Comput Chem. 2015 May 30;36(14):1075-82. doi: 10.1002/jcc.23896. Epub 2015 Apr 01. PMID: 25832307.
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J Comput Chem. 2015 May 30;36(14):1075-82. doi: 10.1002/jcc.23896. Epub 2015 Apr 01.

Revisiting the extrapolation of correlation energies to complete basis set limit.

Journal of computational chemistry

Masaki Okoshi, Teruo Atsumi, Hiromi Nakai

Affiliations

  1. Department of Chemistry and Biochemistry, School of Advanced Science and Engineering, Waseda University, Tokyo, 169-8555, Japan.

PMID: 25832307 DOI: 10.1002/jcc.23896

Abstract

The extrapolation scheme of correlation energy is revisited to evaluate the complete basis set limit from double-zeta (DZ) and triple-zeta levels of calculations. The DZ level results are adjusted to the standard asymptotic behavior with respect to the cardinal number, observed at the higher levels of basis sets. Two types of adjusting schemes with effective scaling factors, which recover errors in extrapolations with the DZ level basis set, are examined. The first scheme scales the cardinal number for the DZ level energy, while the second scheme scales the prefactor of the extrapolation function. Systematic assessments on the Gaussian-3X and Gaussian-2 test sets reveal that these calibration schemes successfully and drastically reduce errors without additional computational efforts.

© 2015 Wiley Periodicals, Inc.

Keywords: calibration; complete basis set limit; correlation energy; correlation-consistent basis set; extrapolation technique

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