Keyword category:

Enhanced Output, Geometry Optimization

Description

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.

See also: