40.1.2 Options for optimization methods

METHOD=RF|AH|DIIS|QSD|QSTPATH|SRMIN|SRTRANS|STSTEEP

  
Optimization method to be used. See section 40.2.1 for details.

ROOT=1$\vert$2

Minimum search (1, default) or transition state search (2).

DIRECTION=idir

Determines step length and direction in reaction path following, see section 40.2.16.

STEPMAX=value

Max step length in one optimization step. For more detailed specifications see section 40.2.12.

TRUST=value

Trust ratio for Augmented Hessian method (default 0.5).

AHMAX=value

Maximum step size allowed in the Augmented Hessian procedure. This refers to the scaled parameter space (default 0.5).

CUT=value

Threshold for ortho-normalization used in conjugate gradient update of Hessian (default 1.d-3).

ROTATE

(logical). If .true., the Cartesian coordinates are transformed to minimize rotations (default=.true.)