Siddheshwar Chopra
sidhusai@gmail.com
So do you mean the statement "Equilibrium Geometry Located" does not necessarily indicate a stationary point? This is then a very tedious job. I am slowly reducing the OPTTOL and running the optimization again and again. I wan to be sure of the stationary point first.. Any suggestions?
Regards,
On Wed Dec 26 '12 12:18pm, Luca Maidich wrote
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>Dear Siddheshwar,
>to the best of my knowledge the only way to characterize a stationary point is to run a frequency analysis job. If you want you can reoptimize the geometry with a different OPTTOL value but afterwards you always have to calculate the hessian.
>Kind Regards
>Luca