Some aspects of the model potential method
- 1 November 1978
- journal article
- research article
- Published by Wiley in International Journal of Quantum Chemistry
- Vol. 14 (5), 623-634
- https://doi.org/10.1002/qua.560140509
Abstract
The theoretical justification of the model potential method is studied in some detail. The correct equations within the framework of Roothaan's open‐shell scheme are derived and the approximations necessary to get a workable method are discussed. Analysis of the local part of the model potential suggests a new analytical form for it. The new expression is theoretically more consistent than the original one, and it can be determined in a more straightforward way. A basis set approximation, which is particularly suitable for approximate evaluation of two‐electron integrals when only valence orbitals are involved, is discussed and tested with encouraging results. The ideas are tested on the Fe and I atoms.This publication has 8 references indexed in Scilit:
- Pseudo-potential calculations on O, S, Ni, H2S and H2O. Applications of a comparatively simple parameter fitting schemeChemical Physics, 1978
- A b i n i t i o effective core potentials: Reduction of all-electron molecular structure calculations to calculations involving only valence electronsThe Journal of Chemical Physics, 1976
- Atomic and molecular calculations with the model potential method. IVThe Journal of Chemical Physics, 1976
- On pseudopotential and effective-potential SCF theory and its application to compounds of heavy elementsThe Journal of Chemical Physics, 1975
- A theoretical method to determine atomic pseudopotentials for electronic structure calculations of molecules and solidsTheoretical Chemistry Accounts, 1975
- Atomic and molecular calculations with the model potential method. IThe Journal of Chemical Physics, 1974
- Coupling Operator Method in the SCF TheoryThe Journal of Chemical Physics, 1969
- Self-Consistent Field Theory for Open Shells of Electronic SystemsReviews of Modern Physics, 1960