𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Geometry optimization

✍ 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

No coin nor oath required. For personal study only.


πŸ“œ SIMILAR VOLUMES


Optimization of LDV geometry
✍ Smits, A. J. ;Perry, A. E. πŸ“‚ Article πŸ“… 1979 πŸ› The Optical Society 🌐 English βš– 454 KB
Optimal drawplate geometry
✍ Kolmogorov, G. L.; Chernova, T. V.; Aver’yanova, E. M.; Snigireva, M. V. πŸ“‚ Article πŸ“… 2013 πŸ› Allerton Press Inc 🌐 English βš– 149 KB
Geometry optimization by simulated annea
✍ Robert A. Donnelly πŸ“‚ Article πŸ“… 1987 πŸ› Elsevier Science 🌐 English βš– 394 KB

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

Chemical shift driven geometry optimizat
✍ Raiker Witter; Wolfram Prie; Ulrich Sternberg πŸ“‚ Article πŸ“… 2001 πŸ› John Wiley and Sons 🌐 English βš– 169 KB

## 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),