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Re^5: Error: Failure to locate stationary point. Too many steps taken..

Siddheshwar Chopra
sidhusai@gmail.com


Dear Luca,

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
---------------------------------------------
>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


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