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A new algorithm for molecular geometry optimization with illustrative application to methylamine

1976; American Institute of Physics; Volume: 65; Issue: 5 Linguagem: Inglês

10.1063/1.433287

1520-9032

Philip W. Payne,

Synthesis and Properties of Aromatic Compounds

The Hessian matrix needed for Newton–Raphson optimization can be directly evaluated without recourse to repeated calculations of the energy gradient. This affords a substantial improvement over optimization methods currently used for molecular calculations. Application to methylamine shows that torsion and inversion are strongly coupled.