A Broyden—Fletcher—Goldfarb—Shanno optimization procedure for molecular geometries

How good is a Broyden–Fletcher–Goldfarb–

How good is a Broyden–Fletcher–Goldfarb–Shanno-like update Hessian formula to locate transition structures? Specific reformulation of Broyden–Fletcher–Goldfarb–Shanno for optimizing saddle points

✍ Josep Maria Anglada; Josep Maria Bofill 📂 Article 📅 1998 🏛 John Wiley and Sons 🌐 English ⚖ 204 KB

Based on a study of the Broyden᎐Fletcher᎐Goldfarb᎐Shanno ## Ž . BFGS update Hessian formula to locate minima on a hypersurface potential energy, we present an updated Hessian formula to locate and optimize saddle points of any order that in some sense preserves the initial structure of the BFGS up