Geometry optimization
β Scribed by H. Bernhard Schlegel
- Book ID
- 112232679
- Publisher
- Wiley (John Wiley & Sons)
- Year
- 2011
- Tongue
- English
- Weight
- 398 KB
- Volume
- 1
- Category
- Article
- ISSN
- 1759-0876
- DOI
- 10.1002/wcms.34
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π SIMILAR VOLUMES
Simulated annealing is shown to be effective in locating good local minima in a simple geometry-optimization problem. Extensions to problems involving small clusters of molecules is straightforward, as is its use in geometry optimization within a single molecule. The simplicity of the technique reco
## Abstract A new method for refinement of 3D molecular structures by geometry optimization is presented. Prerequisites are a force field and a very fast procedure for the calculation of chemical shifts in every step of optimization. To the energy, provided by the force field (COSMOS force field),