The self-consistent field method in the Hartree approximation for some two-electron configurations
β Scribed by P. D. Sarkisov; Yu. A. Baikov; V. P. Meshalkin
- Book ID
- 110207026
- Publisher
- SP MAIK Nauka/Interperiodica
- Year
- 2008
- Tongue
- English
- Weight
- 223 KB
- Volume
- 53
- Category
- Article
- ISSN
- 1028-3358
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## Abstract Molecular orbital calculations are performed for clusters representing the CaF~2~, SrF~2~, and BaF~2~ ionic crystals. The discrete variational method is employed, with the XΞ± approximation for the exchange interaction; a detailed investigation of different models for embedding the clust
A computational scheme is proposed for generating effective orbital sets for electron groups within the framework of the multiconfiguration self-consistent field-configuration interaction (MCSCF-CI) approach in the ab initio model potential method.