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Appendix A. Keyword Reference |  |
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Appendix A. Keyword Reference | |
GRADIENTS — All gradient components and the gnorm will be printed.
GRADIENTS
When the GRADIENTS keyword is used, two additional items are printed. The first is the
gradient norm (in the .arc file) and the second are the
gradient components of each optimizable geometric parameter (in the
.out file). These gradient components are used to compute the
GNORM. (See Chapter 4, Computational Procedures for an
explanation of how the GNORM is computed.)
It is recommended that GRADIENTS be used routinely.
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Copyright © 1992-2013 Semichem, Inc. All rights reserved. |
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