DOI: 10.1063/1.477481. Density functionals from the extended G2 test set: Second-order gradient corrections

Density functionals from the extended G2 test set: Second-order gradient corrections

10.1063/1.477481

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

In a recent paper [H. L. Schmider and A. D. Becke, J. Chem. Phys. 108, 9624 (1998)], we applied a systematic method for the determination of exchange-correlation functionals within the generalized gradient approximation (GGA) to the extended G2 test set of standard heats of formation of Curtiss et al. [J. Chem. Phys. 106, 1063 (1997)]. In the present work, we apply a similar methodology that goes beyond the GGA by taking second-order gradients and the (noninteracting) kinetic-energy density into account. The resulting improvement in the reproduction of thermochemical data brings us very close to the quality of G2 theory itself. Our lowest mean absolute error for standard heats of formation, 1.60 kcal/mol, is only marginally greater than the G2 value (1.58 kcal/mol). The corresponding largest deviation is 9.97 kcal/mol, as compared to 8.2 kcal/mol for G2 theory.

Bibliography

Schmider, H. L., & Becke, A. D. (1998). Density functionals from the extended G2 test set: Second-order gradient corrections. The Journal of Chemical Physics, 109(19), 8188â8199.

Authors 2

Hartmut L. Schmider (first)
Axel D. Becke (additional)

References 30 Referenced 58

10.1002/(SICI)1096-987X(19970430)18:6<775::AID-JCC4>3.0.CO;2-P / J. Comput. Chem. (1997)
{'key': '2024020519470434000_r2'}
10.1103/PhysRevLett.55.1665 / Phys. Rev. Lett. (1985)
10.1103/PhysRevB.33.8800 / Phys. Rev. B (1986)
10.1063/1.463343 / J. Chem. Phys. (1992)
{'key': '2024020519470434000_r6', 'first-page': '599', 'volume': '23', 'year': '1989', 'journal-title': 'Int. J. Quantum Chem., Symp.'} / Int. J. Quantum Chem., Symp. (1989)
{'key': '2024020519470434000_r7', 'first-page': '419', 'volume': '230', 'year': '1995', 'journal-title': 'Chem. Phys. Lett.'} / Chem. Phys. Lett. (1995)
10.1016/0009-2614(95)00113-I / Chem. Phys. Lett. (1995)
10.1063/1.464913 / J. Chem. Phys. (1993)
10.1063/1.470829 / J. Chem. Phys. (1996)
10.1063/1.475007 / J. Chem. Phys. (1997)
10.1063/1.476438 / J. Chem. Phys. (1998)
10.1063/1.473182 / J. Chem. Phys. (1997)
10.1063/1.476722 / J. Chem. Phys. (1998)
{'key': '2024020519470434000_r14', 'first-page': '319', 'volume': '26', 'year': '1992', 'journal-title': 'Int. J. Quantum Chem., Symp.'} / Int. J. Quantum Chem., Symp. (1992)
10.1002/qua.560230605 / Int. J. Quantum Chem. (1983)
10.1103/PhysRevA.39.3761 / Phys. Rev. A (1989)
{'key': '2024020519470434000_r17'}
10.1063/1.458517 / J. Chem. Phys. (1990)
10.1063/1.453796 / J. Chem. Phys. (1988)
10.1006/adnd.1993.1003 / At. Data Nucl. Data Tables (1993)
10.1016/0092-640X(81)90012-7 / At. Data Nucl. Data Tables (1981)
10.1063/1.454033 / J. Chem. Phys. (1988)
10.1063/1.455005 / J. Chem. Phys. (1988)
10.1063/1.457869 / J. Chem. Phys. (1990)
{'key': '2024020519470434000_r24'}
{'key': '2024020519470434000_r25'}
10.1063/1.460205 / J. Chem. Phys. (1991)
10.1103/PhysRevA.47.3649 / Phys. Rev. A (1993)
10.1080/00268979600100011 / Mol. Phys. (1996)

Dates

Type	When
Created	23 years, 1 month ago (July 26, 2002, 8:16 a.m.)
Deposited	1 year, 6 months ago (Feb. 5, 2024, 3:46 p.m.)
Indexed	1 year, 4 months ago (April 24, 2024, 5:51 p.m.)
Issued	26 years, 9 months ago (Nov. 15, 1998)
Published	26 years, 9 months ago (Nov. 15, 1998)
Published Print	26 years, 9 months ago (Nov. 15, 1998)

Funders 0

None

BibTeX

@article{Schmider_1998, title={Density functionals from the extended G2 test set: Second-order gradient corrections}, volume={109}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.477481}, DOI={10.1063/1.477481}, number={19}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Schmider, Hartmut L. and Becke, Axel D.}, year={1998}, month=nov, pages={8188–8199} }

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