Calculation of localized molecular orbitals
β Scribed by Joseph M. Leonard; William L. Luken
- Publisher
- John Wiley and Sons
- Year
- 1984
- Tongue
- English
- Weight
- 513 KB
- Volume
- 25
- Category
- Article
- ISSN
- 0020-7608
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π SIMILAR VOLUMES
## Abstract A formalism is suggested of the soβcalled local symmetricized orbitals to be used for the construction of a symmetricized basis in molecular electronic structure calculations. The local symmetricized orbitals are defined as additive contributions to the symmetry orbitals of a molecule t
This study demonstrates the use of uneven atomic basis sets for ab initio calculations of NMR shielding in the localized orbital/local origin (LORG) approach with norbornenone as the test case. We distinguish between locally dense sets (extended basis on target atom only) and locally saturated sets
The analysis of the through-space/bond interaction with ab initio calculation is applied to the HOMO energy levels ;;? propellane compounds. We could investigate molecular structural factors which dominate the height of the HOMO energy levels.