DOI: 10.1063/1.431089. Quality of Gaussian basis sets: Direct optimization of orbital exponents by the method of conjugate gradients

Quality of Gaussian basis sets: Direct optimization of orbital exponents by the method of conjugate gradients

10.1063/1.431089

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

Expressions are given for calculating the energy gradient vector in the exponent space of Gaussian basis sets and a technique to optimize orbital exponents using the method of conjugate gradients is described. The method is tested on the (9s5p) Gaussian basis space and optimum exponents are determined for the carbon atom. The analysis of the results shows that the calculated one-electron properties converge more slowly to their optimum values than the total energy converges to its optimum value. In addition, basis sets approximating the optimum total energy very well can still be markedly improved for the prediction of one-electron properties. For smaller basis sets, this improvement does not warrant the necessary expense.

Bibliography

Kari, R. E., Mezey, P. G., & Csizmadia, I. G. (1975). Quality of Gaussian basis sets: Direct optimization of orbital exponents by the method of conjugate gradients. The Journal of Chemical Physics, 63(1), 581â585.

Authors 3

Roy E. Kari (first)
Paul G. Mezey (additional)
Imre G. Csizmadia (additional)

References 16 Referenced 40

10.1093/comjnl/6.2.163 / Comput. J. (1963)
{'key': '2024020913060617000_r2'}
10.1063/1.1696113 / J. Chem. Phys. (1965)
10.1063/1.1673288 / J. Chem. Phys. (1970)
{'key': '2024020913060617000_r5', 'first-page': '1371', 'volume': '50', 'year': '1968', 'journal-title': 'J. Chem. Phys.'} / J. Chem. Phys. (1968)
10.1007/BF00525918 / Theor. Chim. Acta (1968)
10.1007/BF00529105 / Theor. Chem. Acta (1971)
10.1063/1.1712069 / J. Chem. Phys. (1967)
10.1063/1.1674408 / J. Chem. Phys. (1970)
10.1063/1.1676139 / J. Chem. Phys. (1971)
{'key': '2024020913060617000_r11', 'first-page': '291', 'volume': '1', 'year': '1964', 'journal-title': 'Adv. Quantum Chem.'} / Adv. Quantum Chem. (1964)
10.1002/qua.560070304 / Int. J. Quantum Chem. (1973)
10.1016/0009-2614(70)80271-8 / Chem. Phys. Lett. (1970)
10.1093/comjnl/7.2.149 / Comput. J. (1964)
10.1103/RevModPhys.32.179 / Rev. Mod. Phys. (1960)
10.1063/1.1671799 / J. Chem. Phys. (1969)

Dates

Type	When
Created	22 years, 5 months ago (Feb. 27, 2003, 3:57 p.m.)
Deposited	1 year, 6 months ago (Feb. 9, 2024, 8:55 a.m.)
Indexed	1 year, 6 months ago (Feb. 10, 2024, 8:45 a.m.)
Issued	50 years, 1 month ago (July 1, 1975)
Published	50 years, 1 month ago (July 1, 1975)
Published Print	50 years, 1 month ago (July 1, 1975)

Funders 0

None

BibTeX

@article{Kari_1975, title={Quality of Gaussian basis sets: Direct optimization of orbital exponents by the method of conjugate gradients}, volume={63}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.431089}, DOI={10.1063/1.431089}, number={1}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Kari, Roy E. and Mezey, Paul G. and Csizmadia, Imre G.}, year={1975}, month=jul, pages={581–585} }

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