46.1.2 Options for optimization methods

METHOD=RF|AH|DIIS|QSD|QSDPATH|SRMIN|SRTRANS|STSTEEP
  
Optimization method to be used. See section 46.2.1 for details.
ROOT=1$\vert$2
Minimum search (1, default) or transition state search (2).
DIRECTION$\vert$IDIR=idir
Determines initial step length and direction in reaction path following, see section 46.2.16.
STPTOL=value
For reaction path following, see section 46.2.16.
SLMAX=value
For reaction path following, see section 46.2.16.
STEPMAX=value
Max step length in one optimization step. This also affects the step length in reaction path following. For more detailed specifications see section 46.2.12.
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 orthonormalization 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.)



molpro@molpro.net 2018-12-10