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On the use of a Hessian model function in molecular geometry optimizations

Mathematical ProgrammingNumerical AnalysisMolecular Geometry OptimizationsEngineeringContinuous OptimizationPde-constrained OptimizationEnergy MinimizationDerivative-free OptimizationComputational ChemistryComputational GeometryHessian Model FunctionBiophysicsMolecular Design