TURBOMOLE Users Forum

TURBOMOLE Modules => Aoforce and Numforce => Topic started by: greisen on October 16, 2011, 07:45:03 PM

Title: include hessian in reoptimization
Post by: greisen on October 16, 2011, 07:45:03 PM

Hi all,

I am using the implicit solvation model with epsilon = 10 for my geometry optimization - I would like to compute the force constant for some of the properties and use the numforce to calculate the hessian - the problem is that I get an imaginary eigenvalue and I would like to get rid of that. As I have already calculated the hessian what is the syntax to include it? And should I change the default parameters for geometry optimization to get rid of the imaginary eigenvalues?


Thanks in advance,

With kind regards