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Appendix A. Keyword Reference |  |
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Appendix A. Keyword Reference | |
BFGS — Use BFGS method in geometry optimization.
BFGS
Broyden-Fletcher-Goldfarb-Shanno (BFGS) is a quasi-Newton method for energy minimization. BFGS is a modification to the DFP method and is slightly superior to it. It should be noted that this pair of algorithms may fail when the initial geometry has been placed very close to a saddle point. See Chapter 4, Computational Procedures for a more complete description of this difficulty.
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BIRADICAL |