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Re^2: Problens with Hessian Calculation

Enrico
e.chiavazza@gmail.com

Hi,
I've also a problem with vibrational analysis:
I've run succesfully an optimization (it ends with "***** EQUILIBRIUM GEOMETRY LOCATED ***** statement" but at the end of hessian run of the optimized structure (I've copied the last coordinate set of the log file in pasted it into the $data group of the new input file) I can read the resulting vibrational frequency (all positives) but also the phrase:
 
    *******************************************************
    * THIS IS NOT A STATIONARY POINT ON THE MOLECULAR PES *
    *     THE VIBRATIONAL ANALYSIS IS NOT VALID !!!       *
    *******************************************************


What it means?
I need to tight the convergence criteria of the geometry search??
$STATPT OPTTOL=1.0E-3 NSTEP=100 METHOD=QA HESS=GUESS $END

Thanks to all

On Tue Apr 8 '08, Alex Granovsky wrote
--------------------------------------
>Hi,

>This message means that you are out of free disk space.

>BIN-SORT transformation is slow and requires lots of disk space but less memory than segmented transformation. I would suggest you to either increase mwords to use segmented transformation (provided you have enough memory) or to bypass integral transformation at all by setting:

>

  $cphf cphf=ao $end

>Best regards,
>Alex Granovsky

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