The use of the symmetric rank-one Hessian update and the Ž . Broyden᎐Fletcher᎐Goldfarb᎐Shano BFGS update formula are considered in an ab initio molecular geometry optimization algorithm. It is noted that the symmetric rank-one Hessian update has an advantage when compared with the BFGS update formul
On the use of a Hessian model function in molecular geometry optimizations
✍ Scribed by Roland Lindh; Anders Bernhardsson; Gunnar Karlström; Per-Åke Malmqvist
- Publisher
- Elsevier Science
- Year
- 1995
- Tongue
- English
- Weight
- 556 KB
- Volume
- 241
- Category
- Article
- ISSN
- 0009-2614
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