Molecular valence calculations based on stepwise approximations for orthogonality and core-valence interactions
- 1 June 1986
- journal article
- research article
- Published by Wiley in International Journal of Quantum Chemistry
- Vol. 29 (6), 1789-1797
- https://doi.org/10.1002/qua.560290611
Abstract
No abstract availableKeywords
This publication has 18 references indexed in Scilit:
- Chemisorption of hydrogen on titanium: Embedding theory and comparisons with small clustersSurface Science, 1981
- Hydrogen adsorption on copper: Embedding theory based on orbital localizationSurface Science, 1981
- Chemisorption theory for metallic surfaces: Convergence of surface localized orbitals for Ti(0001) clustersPhysical Review B, 1981
- Chemisorption Theory: Dissociation ofon Ti (0001)Physical Review Letters, 1981
- Chemisorption theory for metallic surfaces: Electron localization and the description of surface interactionsPhysical Review B, 1980
- Electron density and density matrix approximations using potential energy error boundsThe Journal of Chemical Physics, 1978
- The use of pseudopotentials in molecular calculationsPublished by Royal Society of Chemistry (RSC) ,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
- Frozen core approximation, a pseudopotential method tested on six states of NaHThe Journal of Chemical Physics, 1975
- New Method for Calculating Wave Functions in Crystals and MoleculesPhysical Review B, 1959