Ab initio Hartree-Fock extended basis set calculation of the electronic structure of crystalline lithium oxide
β Scribed by R. Dovesi
- Publisher
- Elsevier Science
- Year
- 1985
- Tongue
- English
- Weight
- 239 KB
- Volume
- 54
- Category
- Article
- ISSN
- 0038-1098
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π SIMILAR VOLUMES
An ab initio embedded-cluster approach to electronic structure calculations on crystalline solids, within the framework of the linear combination of atomic orbitals method, is presented. The solid is modelled as a central cluster embedded in the field created by its environment (rest of the infinite
## Abstract A procedure is outlined which allows an estimation of molecular energies both for a finite basis set including polarization functions and for the HartreeβFock limit. It is shown that the orbital error of a given minimal basis is covered to a certain relatively constant percentage by an