Incomplete basis set problem. IV. Perturbative corrections to pair energies

1 May 1980

journal article
research article
Published by Wiley in International Journal of Quantum Chemistry

Vol. 17 (5) , 895-905
https://doi.org/10.1002/qua.560170505

Abstract

A partitioning of the molecular Hamiltonian into the occupied and virtual orbital spaces and their orthogonal complement is introduced and used to develop a perturbation expansion of the exact ground‐state energy relative to the Hartree–Fock energy computed using an incomplete basis set. The leading perturbation corrections to pair energies due to using the incomplete basis set are considered in detail. Summations of certain classes of pair contributions are discussed and a resummed correction is obtained.

Keywords

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