New algorithm for the optimization of geometries in local density functional theory
β Scribed by Alain St-Amant; Dennis R. Salahub
- Publisher
- Elsevier Science
- Year
- 1990
- Tongue
- English
- Weight
- 539 KB
- Volume
- 169
- Category
- Article
- ISSN
- 0009-2614
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π SIMILAR VOLUMES
The recent development of density functional theory (DFT) makes it possible to calculate accurately metalloporphyrin structures and potential surfaces. This is illustrated for nickel porphine, the vibrations of which are reliably assigned from extensive spectroscopic studies. With a minimal set of s
Optimized metalαligand MαL bond lengths for 17 classical Werner-type transition-metal Ε½ . complexes were calculated using the local density approximation LDA and a gradient-Ε½ . ## corrected GC extension. GCs lengthen the bonds by between 0.02 and 0.09 A relative to Λthe LDA results. The latter ran