A New Technique for the Evaluation of Densities of States in ab initio Calculations of Periodic Systems
β Scribed by Giuliana Angonoa; R. Dovesi; C. Pisani; Carla Roetti
- Publisher
- John Wiley and Sons
- Year
- 1984
- Tongue
- English
- Weight
- 680 KB
- Volume
- 122
- Category
- Article
- ISSN
- 0370-1972
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π SIMILAR VOLUMES
## Abstract Alternative techniques are presented for the evaluation of the electron momentum density (EMD) of crystalline systems from __ab initio__ linear combination of atomicβorbitals calculations performed in the frame of oneβelectron selfβconsistentβfield Hamiltonians. Their respective merits
A set of procedures for rapid calculation of quantum molecular similarities from a& initio wave functions is discussed. In all cases a density fitting is carried out to eliminate the need of calculating costly four-centered integrals. It is proved that this methodology can be applied to large system
## Abstract __Ab initio__ calculations using a small Gaussian basis set, including 3__d__ orbitals on the sulphur atom, have been performed on the fluorosulphate radical and the related ions SO~3~F^+^ and SO~3~F^β^. A new SCF procedure is described and applied to the open shell cases discussed here
The conformational preferences of 12 molecular substructures in the crystalline state have been determined and compared with those predicted for relevant model compounds by ab initio molecular orbital calculations. Least-squares regression shows that there is a statistically significant correlation