include hessian in reoptimization

Started by greisen, October 16, 2011, 07:45:03 PM

Previous topic - Next topic

greisen

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