Next: 34.2.12 Number of point Up: 34.2 Geometry optimization Previous: 34.2.10 Conical Intersection optimization

34.2.11 Setting a maximum step size (STEP)

STEP,steplength,drmax,damax,drmax1,damax1

steplength is the initial step length in the scaled parameter space (default 0.3). In the AH-method this is dynamically adjusted, and can have a maximum value ahmax (see TRUST).

drmax is the initial max change of distances (in bohr, default 0.3). In the AH-method this is dynamically adjusted up to a maximum value of drmax1 (default 0.5 bohr).

damax is the initial max change of angles (in degree, default 2). In the AH-method this is dynamically adjusted up to a maximum value of damax1 (default 10 degrees).



P.J. Knowles and H.-J. Werner
molpro@tc.bham.ac.uk
Jan 15, 2002