DOI: 10.1063/1.1531658. Full configuration interaction potential energy curves for breaking bonds to hydrogen: An assessment of single-reference correlation methods

Full configuration interaction potential energy curves for breaking bonds to hydrogen: An assessment of single-reference correlation methods

10.1063/1.1531658

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

Several approximate correlation methods have been assessed for bond breaking reactions in BH, HF, and CH4 by comparison to the full configuration interaction limit. Second-order Møller–Plesset perturbation theory, coupled-cluster singles and doubles (CCSD), coupled-cluster with perturbative triples [CCSD(T)], and the hybrid density-functional method Becke three parameter Lee–Yang–Parr have been considered. Both restricted and unrestricted references have been used along with the basis sets aug-cc-pVQZ, 6-31G**, and 6-31G* for BH, HF, and CH4 respectively. Among the methods considered, unrestricted CCSD and CCSD(T) provide potential energy curves which are the most parallel to the benchmark full CI curves, but the nonparallelity errors are fairly large (up to 6 and 4 kcal mol−1, respectively). Optimized-orbital coupled-cluster methods provide superior results but nevertheless exhibit approximately the same maximum errors.

Bibliography

Dutta, A., & Sherrill, C. D. (2003). Full configuration interaction potential energy curves for breaking bonds to hydrogen: An assessment of single-reference correlation methods. The Journal of Chemical Physics, 118(4), 1610â1619.

Authors 2

Antara Dutta (first)
C. David Sherrill (additional)

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Dates

Type	When
Created	22 years, 7 months ago (Jan. 9, 2003, 11:40 a.m.)
Deposited	1 year, 6 months ago (Feb. 7, 2024, 11:35 a.m.)
Indexed	4 months ago (May 1, 2025, 8:43 a.m.)
Issued	22 years, 7 months ago (Jan. 22, 2003)
Published	22 years, 7 months ago (Jan. 22, 2003)
Published Print	22 years, 7 months ago (Jan. 22, 2003)

Funders 0

None

BibTeX

@article{Dutta_2003, title={Full configuration interaction potential energy curves for breaking bonds to hydrogen: An assessment of single-reference correlation methods}, volume={118}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.1531658}, DOI={10.1063/1.1531658}, number={4}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Dutta, Antara and Sherrill, C. David}, year={2003}, month=jan, pages={1610–1619} }

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