DOI: 10.1063/1.3009271. Optimized auxiliary basis sets for explicitly correlated methods

Optimized auxiliary basis sets for explicitly correlated methods

10.1063/1.3009271

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

Auxiliary basis sets for use in explicitly correlated MP2-F12 and CCSD-F12 methods, in which three- and four-electron integrals are approximated as products of two-electron integrals through the resolution of the identity (RI), have been optimized for the elements H, B–Ne, and Al–Ar. Fully matched to the recently constructed cc-pVnZ-F12 orbital basis sets, these new auxiliary basis sets result in very small RI errors, as exemplified by the calculated atomization energies of 42 molecules at the MP2-F12 level. Their utility in calculating smooth potential energy surfaces is also demonstrated in calculations of the spectroscopic properties of several diatomic molecules.

Bibliography

Yousaf, K. E., & Peterson, K. A. (2008). Optimized auxiliary basis sets for explicitly correlated methods. The Journal of Chemical Physics, 129(18).

Authors 2

Kazim E. Yousaf (first)
Kirk A. Peterson (additional)

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{'key': '2023061914055268800_c17'}
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Dates

Type	When
Created	16 years, 9 months ago (Nov. 12, 2008, 6:20 p.m.)
Deposited	2 years, 2 months ago (June 19, 2023, 10:06 a.m.)
Indexed	1 week, 3 days ago (Aug. 26, 2025, 2:23 a.m.)
Issued	16 years, 9 months ago (Nov. 12, 2008)
Published	16 years, 9 months ago (Nov. 12, 2008)
Published Online	16 years, 9 months ago (Nov. 12, 2008)
Published Print	16 years, 9 months ago (Nov. 14, 2008)

Funders 0

None

BibTeX

@article{Yousaf_2008, title={Optimized auxiliary basis sets for explicitly correlated methods}, volume={129}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.3009271}, DOI={10.1063/1.3009271}, number={18}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Yousaf, Kazim E. and Peterson, Kirk A.}, year={2008}, month=nov }

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