Non-Hartree-Fock mean fields for molecules: critical tests
- 28 October 1987
- journal article
- Published by IOP Publishing in Journal of Physics B: Atomic and Molecular Physics
- Vol. 20 (20) , 5259-5265
- https://doi.org/10.1088/0022-3700/20/20/006
Abstract
The ground-state energies of the three small molecules H2O, BH and FH are calculated by two different mean-field methods. A comparison of the results shows that the g-Hartree approach, recently introduced and amply applied to atoms, substantially overestimates the magnitude of the correlation energies. The results are discussed in the context of a general Fock operator with effective electronic charges.Keywords
This publication has 9 references indexed in Scilit:
- Optimised mean fields for atoms. V. g-Hartree ab initio calculation of ionisation energiesJournal of Physics B: Atomic and Molecular Physics, 1986
- On the choice of unperturbed hamiltonians and the convergence of perturbation seriesChemical Physics Letters, 1986
- Optimised mean fields for atoms. III. g-Hartree many-body calculations for small-Z atomsJournal of Physics B: Atomic and Molecular Physics, 1984
- Full CI calculations on BH, H2O, NH3, and HFChemical Physics Letters, 1983
- Optimised mean fields for atoms. II. Numerical studiesJournal of Physics B: Atomic and Molecular Physics, 1982
- Optimised mean fields for atoms. I. Mean-field methods for the description of N-fermion systemsJournal of Physics B: Atomic and Molecular Physics, 1982
- Exact solution (within a double-zeta basis set) of the schrodinger electronic equation for waterChemical Physics Letters, 1981
- Self-Consistent Equations Including Exchange and Correlation EffectsPhysical Review B, 1965
- Inhomogeneous Electron GasPhysical Review B, 1964