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
An approximate Hessian for molecular geometry optimization
✍ Scribed by John D. Head; Michael C. Zerner
- Publisher
- Elsevier Science
- Year
- 1986
- Tongue
- English
- Weight
- 545 KB
- Volume
- 131
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
📜 SIMILAR VOLUMES
For semi-empirical molecular orbital methods, the gradient of the potential energy can be calculated with negligiiIe additional computational expense. This allows powerful minimization methods to be used to ahdate the geometries of large molecules The particular minimization method used is shown to
Many methods for solving polynomial programming problems can only find locally optimal solutions. This paper proposes a method for finding the approximately globally optimal solutions of polynomial programs. Representing a bounded continuous variable xi as the addition of a discrete variable dj and