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Wave functions with terms linear in the interelectronic coordinates to take care of the correlation cusp. I. General theory
The matrix elements needed in a CI-SD, CEPA, MP2, or MP3 calculation with linear r12-dependent terms for closed-shell states are derived, both exactly and in a consistent approximate way. The standard...
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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
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 s...

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

J. Chem. Phys. 94, 2002 (1991); doi:10.1063/1.459922

Issue Date: 1 February 1991

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Volker Termath, Wim Klopper, and Werner Kutzelnigg
Lehrstuhl f ür Theoretische Chemie, Ruhr-Universität Bochum, D-4630 Bochum, Federal Republic of Germany
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 STO and GTO basis sets. For He, Be, and Ne the partial wave increments of the various pairs are documented and compared with their conventional counterparts. The fast convergence of the partial wave increments, that go as (l+ (1)/(2) )−8 in the MP2-R12/B scheme, is demonstrated. From the MP2-R12 calculations more accurate estimates of the exact MP2 energies are possible than from the conventional partial wave expansion. The actually calculated values differ generally by a fraction of a 1% from the estimated basis sets limits if STO basis sets with l<=5 (in some cases l<=6) are used, while errors of typically 1% are obtained with GTO basis sets and l<=3. 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/?JCPSA6/94/2002/1
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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

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