Abstract
We invert a weighted average of the Fock equations to compute a local potential, which we use to form a zeroth-order local-exchange Hamiltonian for many-body perturbation theory. Convergence of the perturbation series is investigated for H2O, Be-2 and Ne, and the energies to second and fourth order are consistently closer to FCI than the corresponding Moller-Plesset energies, demonstrating that non-local exchange in the zeroth-order Hamiltonian is not necessary for a convergent perturbation theory. (C) 1998 Elsevier Science B.V. All rights reserved.
| Original language | English |
|---|---|
| Pages (from-to) | 1-7 |
| Number of pages | 7 |
| Journal | Chemical Physics Letters |
| Volume | 296 |
| Issue number | 1-2 |
| Publication status | Published - 30 Oct 1998 |
Keywords
- BASIS-SETS
- DENSITY-FUNCTIONAL THEORY
- QUADRATURE
- CORRELATION ENERGIES
- MOLECULAR CALCULATIONS
- KOHN-SHAM-POTENTIALS
- MATRICES
- ELECTRON-DENSITIES
- WAVE-FUNCTIONS
- EXCHANGE-CORRELATION POTENTIALS
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