A Broyden—Fletcher—Goldfarb—Shanno optimization procedure for molecular geometries
John D. Head, Michael C. Zerner
Topics & Concepts
Broyden–Fletcher–Goldfarb–Shanno algorithmSaddle pointSimple (philosophy)Energy minimizationComputer scienceApplied mathematicsQuasi-Newton methodScheme (mathematics)SaddlePoint (geometry)AlgorithmMathematicsMathematical optimizationGeometryComputational chemistryNewton's methodPhysicsMathematical analysisChemistryQuantum mechanicsNonlinear systemPhilosophyAsynchronous communicationEpistemologyComputer networkAdvanced Chemical Physics StudiesChemical Thermodynamics and Molecular StructureMolecular spectroscopy and chirality