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Geometry optimization of solids using delocalized internal coordinates

✍ Scribed by Jan Andzelm; R.D. King-Smith; George Fitzgerald

Book ID
108312202
Publisher
Elsevier Science
Year
2001
Tongue
English
Weight
126 KB
Volume
335
Category
Article
ISSN
0009-2614

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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

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The geometry optimization using natural internal coordinates was applied for transition metal complexes. The original definitions were extended here for the skeletal degrees of freedom which are related to the translational and rotational displacements of the n -bonded ligands. We suggest definition