PC GAMESS/Firefly-related discussion club

Re: Calculating the Hessian

sanya
sanya@photonics.ru

>     *******************************************************
>     * THIS IS NOT A STATIONARY POINT ON THE MOLECULAR PES *
>     *     THE VIBRATIONAL ANALYSIS IS NOT VALID !!!       *
>     *******************************************************

It's easy. You first have to do geometry optimization ($CONTRL runtyp=optimize $end). Otherwise, you'll get meaningless vibrational frequencies. If you've got this message after geometry optimization, try to set lower geometry optimization threshold ($statpt opttol=1e-5 $end), re-optimize the geometry and try hessian again.

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