DOI: 10.1063/1.2137323. Sources of error in electronic structure calculations on small chemical systems

Sources of error in electronic structure calculations on small chemical systems

10.1063/1.2137323

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

The sources of error in electronic structure calculations arising from the truncation of the one-particle and n-particle expansions are examined with very large correlation consistent basis sets, in some cases up through valence 10-ζ quality, and coupled cluster methods, up through connected quadruple excitations. A limited number of full configuration interaction corrections are also considered. For cases where full configuration interaction calculations were unavailable or prohibitively expensive, a continued fraction approximation was used. In addition, errors arising from core∕valence and relativistic corrections are also probed for a number of small chemical systems. The accuracies of several formulas for estimating total energies and atomization energies in the complete basis set limit are compared in light of the present large basis set findings. In agreement with previous work, the CCSD(T) method is found to provide results that are closer to the CCSDTQ and full configuration-interaction results than the less approximate CCSDT method.

Bibliography

Feller, D., Peterson, K. A., & Crawford, T. D. (2006). Sources of error in electronic structure calculations on small chemical systems. The Journal of Chemical Physics, 124(5).

Authors 3

David Feller (first)
Kirk A. Peterson (additional)
T. Daniel Crawford (additional)

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Dates

Type	When
Created	19 years, 7 months ago (Jan. 31, 2006, 6:12 p.m.)
Deposited	2 years, 1 month ago (July 30, 2023, 11:53 p.m.)
Indexed	1 month, 1 week ago (July 30, 2025, 6:45 a.m.)
Issued	19 years, 7 months ago (Feb. 2, 2006)
Published	19 years, 7 months ago (Feb. 2, 2006)
Published Online	19 years, 7 months ago (Feb. 2, 2006)
Published Print	19 years, 7 months ago (Feb. 7, 2006)

Funders 0

None

BibTeX

@article{Feller_2006, title={Sources of error in electronic structure calculations on small chemical systems}, volume={124}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.2137323}, DOI={10.1063/1.2137323}, number={5}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Feller, David and Peterson, Kirk A. and Crawford, T. Daniel}, year={2006}, month=feb }

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