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The generation and use of delocalized internal coordinates in geometry optimization

✍ Scribed by Baker, Jon; Kessi, Alain; Delley, Bernard


Book ID
118139540
Publisher
American Institute of Physics
Year
1996
Tongue
English
Weight
705 KB
Volume
105
Category
Article
ISSN
0021-9606

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πŸ“œ SIMILAR VOLUMES


Constrained optimization in delocalized
✍ Baker, Jon πŸ“‚ Article πŸ“… 1997 πŸ› John Wiley and Sons 🌐 English βš– 248 KB

Using the recently introduced delocalized internal coordinates, in conjunction with the classical method of Lagrange multipliers, an algorithm for constrained optimization is presented in which the desired constraints do not have to be satisfied in the starting geometry. The method used is related t