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Geometry optimization using local-density functional methods: Numerical aspects

✍ Scribed by R. S. Jones; J. W. Mintmire; B. I. Dunlap


Book ID
104582453
Publisher
John Wiley and Sons
Year
1988
Tongue
English
Weight
410 KB
Volume
34
Category
Article
ISSN
0020-7608

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Geometry optimization in density functio
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## 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