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Finite-field many-body perturbation theory IV. Basis set optimization in MBPT calculations of molecular properties. Molecular quadrupole moments

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Abstract

The choice of truncated basis sets and their optimization for MBPT calculations of molecular properties are discussed. It is pointed out that computing the correlation corrections to some kth order property by using the MBPT approach requires the knowledge of accurate perturbed orbitals through the kth order. Hence, it is argued that the basis set functions can be optimized with respect to the perturbed energies calculated within the coupled Hartree-Fock method. The proposed procedure is illustrated by MBPT calculations of quadrupole moments of H2 and FH. Additionally, also some estimates of the quadrupole polarizability tensor components for these molecules are obtained.

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Authors and Affiliations

  1. Max-Planck-Institut für Physik und Astrophysik, Institut für Astrophysik, Karl-Schwarzschild-Str. 1., D-8046, Garching bei München, Federal Republic of Germany

    Geerd H. F. Diercksen

  2. Physical Chemistry 2, Chemical Center, University of Lund, P.O.B. 740, S-220 07, Lund 7, Sweden

    Andrzej J. Sadlej

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  1. Geerd H. F. Diercksen
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  2. Andrzej J. Sadlej
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Diercksen, G.H.F., Sadlej, A.J. Finite-field many-body perturbation theory IV. Basis set optimization in MBPT calculations of molecular properties. Molecular quadrupole moments. Theoret. Chim. Acta 63, 69–82 (1983). https://doi.org/10.1007/BF00549156

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