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Geometry optimization using local density functional methods

✍ Scribed by Dunlap, Brett I.

Book ID
120987765
Publisher
American Chemical Society
Year
1986
Tongue
English
Weight
714 KB
Volume
90
Category
Article
ISSN
0022-3654

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πŸ“œ SIMILAR VOLUMES

Geometry optimization in density functio
Geometry optimization in density functional methods
✍ J. Ulises Reveles; Andreas M. KΓΆster πŸ“‚ Article πŸ“… 2004 πŸ› John Wiley and Sons 🌐 English βš– 198 KB

## Abstract The geometry optimization in delocalized internal coordinates is discussed within the framework of the density functional theory program deMon. A new algorithm for the selection of primitive coordinates according to their contribution to the nonredundant coordinate space is presented. W