Name

POWELL — Replaced automatically with TRUSTG.

Synopsis

 POWELL 

Description

A geometry optimization to minimize the gradient norm is performed using the Powell algorithm. The search direction is chosen as the steepest descent, the full Newton quadratic direction, or a hybrid of the two. POWELL provides the index of the Hessian at the starting point, an estimate of the index at the final point, and a statistical estimate of the accuracy of the final geometry. This method is probably the best choice for refining the approximate geometry of a transition state.

Abbreviation:

POWE

Requires:

none

Default value:

none