Hi all,

I wonder if there is any way to check the number of negative eigenvalues of the (approximate) hessian matrix when performing a minimization (itrvec 0, update bfgs) using statpt. I have found that when optimizing to TS (itrvec 1, update powell) statpt automatically shows the value of the 5 first eigenvalues and therefore a warning if the hessian has wrong inertia. This is very usefull when optimizing in cartesians (sometimes I must start with redundants and then to reach the required stationary point in cartesians), because if you can realize that the hessian has wrong inertia when reaching the convergence criteria, you can try to remove the little negative frequencies (tighting the convergence criteria or something) just before performing long time-demanding frequency calculations (always with NumForce in my case).

Thanks in advance. Best regards,

Gonzalo Jiménez-Osés

Universidad de Zaragoza