Posted by Roland Lindh on December 19, 2007 at 12:49:18:
In Reply to: Numerical Frequency Calculations posted by David Robinson on December 14, 2007 at 13:49:24:
Hi David,
first do a normal geometry optimization (DO While, seward, ..... Slapaf, end do). Take this input as a template for the numerical Hessian calculation. 1) replaced the coordinates in Seward with the optimized one, and 2) in the Slapaf input a) request numerical Hessian and b) set the number of iterations to zero.
Take care,
-roland