DOI: 10.1063/1.459923. Wave functions with terms linear in the interelectronic coordinates to take care of the correlation cusp. III. Second-order Mo/ller–Plesset (MP2-R12) calculations on molecules of first row atoms

Wave functions with terms linear in the interelectronic coordinates to take care of the correlation cusp. III. Second-order Mo/ller–Plesset (MP2-R12) calculations on molecules of first row atoms

10.1063/1.459923

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

The MP2-R12 method (Mo/ller–Plesset second-order perturbation theory with terms linear in the interelectronic coordinate r12) in the approximations A and B as outlined in paper I of this series is applied to the ground states of the molecules H2, LiH, HF, H2O, NH3, CH4, Be2, N2, F2, C2H2, and CuH in their experimental equilibrium geometry, and to the van der Waals interaction between two He atoms. In all cases MP2 correlation energies are obtained that are supposed to differ by at most a few percent from the basis set limit. For CH4 the dependence of the energy on the symmetric stretching coordinate is studied, which together with other information leads to a recommended bond length of 1.086 Å for the CH bond length. For He2 and F2 the canonical and localized descriptions are compared. The latter is superior for the K-shell contributions, otherwise there is a little difference. For He2 in the localized representation rather good results for the dispersion interaction are obtained. The potential curve of Be2 is significantly improved in MP2-R12 as compared to conventional MP2. The examples C2H2 and CuH show that the method is not limited to very small systems.

Bibliography

Klopper, W., & Kutzelnigg, W. (1991). Wave functions with terms linear in the interelectronic coordinates to take care of the correlation cusp. III. Second-order Mo/llerâPlesset (MP2-R12) calculations on molecules of first row atoms. The Journal of Chemical Physics, 94(3), 2020â2030.

Authors 2

Wim Klopper (first)
Werner Kutzelnigg (additional)

References 31 Referenced 130

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Dates

Type	When
Created	23 years, 1 month ago (July 26, 2002, 8:20 a.m.)
Deposited	1 year, 6 months ago (Feb. 10, 2024, 7:37 a.m.)
Indexed	1 year, 3 months ago (May 28, 2024, 4:50 p.m.)
Issued	34 years, 7 months ago (Feb. 1, 1991)
Published	34 years, 7 months ago (Feb. 1, 1991)
Published Print	34 years, 7 months ago (Feb. 1, 1991)

Funders 0

None

BibTeX

@article{Klopper_1991, title={Wave functions with terms linear in the interelectronic coordinates to take care of the correlation cusp. III. Second-order Mo/ller–Plesset (MP2-R12) calculations on molecules of first row atoms}, volume={94}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.459923}, DOI={10.1063/1.459923}, number={3}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Klopper, Wim and Kutzelnigg, Werner}, year={1991}, month=feb, pages={2020–2030} }

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