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Wave functions with terms linear in the interelectronic coordinates to take care of the correlation cusp. II. Second-order Møller–Plesset (MP2-R12) calculations on closed-shell atoms
The MP2-R12 method in approximations A and B as outlined in part I of this series is applied to the ground states of the closed-shell atoms He, Be, Ne, Mg, Ar, Ca, Cu+, Zn2+, and Kr, in terms of both ...
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Ab initio calculations have been performed for Cr(CO)6 and Fe(CO)n, n=1,5. Basis sets of better than double zeta quality are used and correlation is included using the modified coupled-pair functional...

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

J. Chem. Phys. 94, 2020 (1991); doi:10.1063/1.459923

Issue Date: 1 February 1991

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Wim Klopper and Werner Kutzelnigg
Lehrstuhl für Theorestische Chemie, Ruhr-Universität Bochum, D-4630 Bochum, Federal Republic of Germany
The MP2-R12 method (Møller–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. The Journal of Chemical Physics is copyrighted by The American Institute of Physics.
History: Received 17 July 1990; accepted 9 October 1990
Permalink: http://link.aip.org/link/?JCPSA6/94/2020/1
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KEYWORDS and PACS

Keywords
PACS
  • 31.20.Tz
    Electronic structure of atoms and molecules: theory Specific calculations and results Electron correlation and CI calculations
  • YEAR: 1990-91

PUBLICATION DATA

ISSN:
0021-9606 (print)   1089-7690 (online)
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REFERENCES (29)
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