Optimization of the Transferability of Atomic Hartree-Fock Valence Shell Orbitals
- 15 September 1972
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 57 (6) , 2340-2343
- https://doi.org/10.1063/1.1678590
Abstract
Two procedures by which atomic valence shell orbitals may be transferred between atoms have been studied numerically. The one procedure optimizes the overlap between transferred and true orbitals, and the second, the electronic energy calculated with the transferred orbitals. The two procedures give significantly different results. Both improve on the results obtained in a previous study.Keywords
This publication has 5 references indexed in Scilit:
- Transferability of atomic Hartree-Fock valence-shell orbitals and chemical periodicityJournal of the American Chemical Society, 1970
- Studies in Perturbation Theory. X. Lower Bounds to Energy Eigenvalues in Perturbation-Theory Ground StatePhysical Review B, 1965
- Ab Initio Computations in Atoms and MoleculesIBM Journal of Research and Development, 1965
- Orbital Theories of Electronic StructureThe Journal of Chemical Physics, 1962
- On the Solution of the Hartree-Fock Equation in Terms of Localized OrbitalsThe Journal of Chemical Physics, 1961