DOI: 10.1063/1.459511. Convergence to the configuration-set limit in multireference configuration-interaction calculations on the He dimer

Convergence to the configuration-set limit in multireference configuration-interaction calculations on the He dimer

10.1063/1.459511

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

The multireference configuration-interaction (MR-CI) method is used to calculate the binding energy of the He dimer. The convergence of the binding energy to the configuration-set limit (full-CI) is followed by progressively extending the multireference configuration set. Two variants of the Pople size-extensivity correction are applied. The distance dependence of the corrections and hence the effect upon the binding energy turns out to be very small. The effect of orbital optimization is studied and it is shown that it is sufficient to optimize the orbitals used for the multireference space in an atomic multiconfiguration self-consistent field (MCSCF) calculation. In a basis of 50 atomic orbitals, the full-CI binding energy of −9.08 K can be reproduced to 0.00 K (0.02 K) in calculations using only 37 (27) reference configurations, built from the atomic 1s, 2s, 2p, and 3s natural orbitals. Using a very large basis, the 37-reference set gives a best binding energy of −10.87 K, in satisfactory agreement with Aziz’s recent semiempirical result of −10.95 K. These findings suggest that the MR-CI method can be developed into an efficient tool for calculating accurate van der Waals interaction energies for larger systems.

Bibliography

Vos, R. J., van Lenthe, J. H., & van Duijneveldt, F. B. (1990). Convergence to the configuration-set limit in multireference configuration-interaction calculations on the He dimer. The Journal of Chemical Physics, 93(1), 643â651.

Authors 3

R. J. Vos (first)
J. H. van Lenthe (additional)
F. B. van Duijneveldt (additional)

References 42 Referenced 69

{'key': '2024021010051931500_r1', 'first-page': '521', 'volume': '69', 'year': '1987', 'journal-title': 'Adv. Chem. Phys.'} / Adv. Chem. Phys. (1987)
10.1021/cr00088a004 / Chem. Rev. (1988)
10.1021/cr00088a007 / Chem. Rev. (1988)
10.1080/00268977000101561 / Mol. Phys. (1970)
10.1016/0009-2614(86)85036-9 / Chem. Phys. Lett. (1986)
10.1080/00268978700101101 / Mol. Phys. (1987)
10.1016/0009-2614(86)80221-4 / Chem. Phys. Lett. (1986)
10.1080/00268978500100931 / Mol. Phys. (1985)
{'key': '2024021010051931500_r9'}
10.1016/0301-0104(74)80060-1 / Chem. Phys. (1974)
10.1039/dc9776200185 / Faraday Discuss. Chem. Soc. (1977)
10.1016/0009-2614(76)80216-3 / Chem. Phys. Lett. (1976)
10.1063/1.440324 / J. Chem. Phys. (1980)
10.1080/00268976900101161 / Mol. Phys. (1969)
10.1063/1.1680654 / J. Chem. Phys. (1973)
10.1063/1.439528 / J. Chem. Phys. (1980)
10.1063/1.445966 / J. Chem. Phys. (1983)
10.1080/00268978900101591 / Mol. Phys. (1989)
10.1063/1.457043 / J. Chem. Phys. (1989)
10.1002/qua.560140505 / Int. J. Quantum Chem. (1978)
{'key': '2024021010051931500_r20', 'first-page': '229', 'volume': '14', 'year': '1980', 'journal-title': 'Int. J. Quantum Chem. Symp.'} / Int. J. Quantum Chem. Symp. (1980)
10.1016/0009-2614(88)87391-3 / Chem. Phys. Lett. (1988)
10.1002/qua.560140504 / Int. J. Quantum Chem. (1978)
10.1063/1.450390 / J. Chem. Phys. (1986)
{'key': '2024021010051931500_r24'}
10.1039/fs9841900125 / Faraday Symp. Chem. Soc. (1984)
10.1002/qua.560110112 / Int. J. Quantum Chem. Symp. (1977)
{'key': '2024021010051931500_r27'}
10.1021/jo00389a067 / J. Org. Chem. (1987)
10.1016/0009-2614(88)87388-3 / Chem. Phys. Lett. (1988)
10.1080/00268978700101941 / Mol. Phys. (1987)
{'key': '2024021010051931500_r31'}
10.1016/0301-0104(87)80140-4 / Chem. Phys. (1987)
10.1063/1.438165 / J. Chem. Phys. (1979)
10.1063/1.448627 / J. Chem. Phys. (1985)
{'key': '2024021010051931500_r35'}
{'key': '2024021010051931500_r36'}
10.1080/00268978300100661 / Mol. Phys. (1983)
{'key': '2024021010051931500_r38'}
10.1103/PhysRev.126.1470 / Phys. Rev. (1962)
{'key': '2024021010051931500_r40'}
{'key': '2024021010051931500_r40a'}

Dates

Type	When
Created	23 years, 1 month ago (July 26, 2002, 9:12 a.m.)
Deposited	1 year, 6 months ago (Feb. 10, 2024, 6:55 a.m.)
Indexed	1 year, 6 months ago (Feb. 23, 2024, 11:26 a.m.)
Issued	35 years, 1 month ago (July 1, 1990)
Published	35 years, 1 month ago (July 1, 1990)
Published Print	35 years, 1 month ago (July 1, 1990)

Funders 0

None

BibTeX

@article{Vos_1990, title={Convergence to the configuration-set limit in multireference configuration-interaction calculations on the He dimer}, volume={93}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.459511}, DOI={10.1063/1.459511}, number={1}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Vos, R. J. and van Lenthe, J. H. and van Duijneveldt, F. B.}, year={1990}, month=jul, pages={643–651} }

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