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
The use of internal coordinates in the variable metric method of molecular geometry optimization
β Scribed by M.B. Smirnov
- Publisher
- Elsevier Science
- Year
- 1980
- Tongue
- English
- Weight
- 496 KB
- Volume
- 65
- Category
- Article
- ISSN
- 0022-2860
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