Geometry optimization using symmetry coordinates
✍ Scribed by H. Kondo; H. H. Jaffé; H. Y. Lee; William J. Welsh
- Book ID
- 102306445
- Publisher
- John Wiley and Sons
- Year
- 1984
- Tongue
- English
- Weight
- 422 KB
- Volume
- 5
- Category
- Article
- ISSN
- 0192-8651
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📜 SIMILAR VOLUMES
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
Geometry optimization directly in Cartesian coordinates using the EF and GDIIS algorithms with standard Hessian updating techniques is compared and contrasted with optimization in internal coordinates utilizing the well known 2-matrix formalism. Results on a test set of 20 molecules show that, with