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Re^2: Getting the Error "THE VIBRATIONAL ANALYSIS IS NOT VALID !!! " in RAMAN SPECTRA Calculations...

Siddheshwar Chopra
sidhusai@gmail.com


Dear Sir,
How to find out RMS gradient? I have seen $HESS and it starts with Energy= -232.1987013452. I could understand this much from the $HESS group.

Regards,

On Thu Feb 20 '14 1:05am, Alex Granovsky wrote
----------------------------------------------
>Dear Siddheshwar,

>What is the value of RMS gradient at a point where the hessian matrix has been computed?  

>Kind regards,
>Alex Granovsky
>
>
>On Wed Feb 12 '14 2:07pm, Siddheshwar Chopra wrote
>--------------------------------------------------
>>Dear Sir,
>>I am running Raman Spectra calculations on Benzene. Prior to this I obtained Hessian for the non-imaginary frequencies. But when I ran for RAMAN, I got the following error:

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

>>Please help and suggest me the right way. Will the same problem come if I run for UV? Could you also elaborate on how to run for UV?

>>Regards,


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