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46.2.12 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).



molpro@molpro.net 2017-03-22