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Appendix A. Keyword Reference |  |
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Appendix A. Keyword Reference | |
NEWTON — Minimize energy using full Hessian.
NEWTON
NEWTON calls a procedure to minimize the heat of formation (energy) using the full Newton algorithm. This is a very accurate and highly reliable method for geometry optimization, but slow for larger systems since it includes the calculation of a full Hessian matrix at each step in the optimization. See Chapter 4, Computational Procedures for a more complete discussion about the LTRD and NEWTON quadratic optimization methods.
The use of the regular AMPAC keyword NEWTON along with ANNEAL forces a second phase of quenching using the more reliable NEWTON algorithm. See Chapter 13, Simulated Annealing for a more complete discussion about the effect of using LTRD or NEWTON in simulated annealing calculations.
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Copyright © 1992-2013 Semichem, Inc. All rights reserved. |
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