Basis-Set dependence of exterior electron distributions of molecular orbitals
β Scribed by Koichi Ohno; Toshimasa Ishida
- Publisher
- John Wiley and Sons
- Year
- 1986
- Tongue
- English
- Weight
- 662 KB
- Volume
- 29
- Category
- Article
- ISSN
- 0020-7608
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π SIMILAR VOLUMES
## Abstract A new scheme for deriving localized basis orbitals (LBOs) and for obtaining integral transformations from the basis orbitals (BOs) to the LBOs has been introduced. The scheme was tested at the __ab initio__ HartreeβFock level using the STOβ3G basis set. It has been revealed that it prov
The formulation of molecAr orbital theorv in terms of orthonormal basis sets is shown to lead in principk to the elimination of multicentre electron repulsik integrals.
this study, an evaluation has been made of the performance of the minimal STO-3G and the extended 4-3 iG basis sets, and of the effect of the rigid monomer r&riction in the calculation of the relative proton affinities of the bases H2C0, CH&HO, and HCOOH. The best agreement between the computed and