manual   quickstart   instguide   update   basis

Next: 47.7 Numerical hessian using Up: 47 HARMONIC VIBRATIONAL FREQUENCIES Previous: 47.5 Coordinates for numerical   Contents   Index   PDF

47.6 Stepsizes for numerical hessian calculations (STEP)

[STEP,rstep]

determines the step size of the numerical differentiation of the energy or the gradient. The default step size is rstep=0.01 a.u.



molpro@molpro.net 2018-04-19