Correction of Configuration-Interaction Wavefunctions by Perturbation Theory
- 1 November 1966
- journal article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 45 (9) , 3422-3424
- https://doi.org/10.1063/1.1728122
Abstract
It is shown that a natural choice of the zeroth‐order Hamiltonian for a configuration‐interaction or a multiconfigurational self‐consistent‐field wavefunction, has interesting implications for the Rayleigh—Schrödinger perturbation corrections to the wavefunction and the energy of a system. In particular it is shown that the odd‐order corrections to the energy vanish. In addition we demonstrate two other properties of the perturbation expansion based on a projection operator definition of the zeroth‐order Hamiltonian.Keywords
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